CAS 1208-67-9

Chemistry

Chemistry

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Also known as: 1208-67-9, 4-sulfophenylmethallyl ether, Sodium;4-(2-methylprop-2-enoxy)benzenesulfonate, Benzenesulfonic acid, 4-((2-methyl-2-propenyl)oxy)-, sodium salt, Einecs 214-901-3, P-sulfophenyl methallyl ether, sodium salt

Molecular Formula

C₁₀H₁₁NaO₄S

Molecular Weight

250.25 g/mol

InChI Key

QAGISKMUKULVAU-UHFFFAOYSA-M

1 2D Structure

CAS 1208-67-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;4-(2-methylprop-2-enoxy)benzenesulfonate

2.1.2 InChI

InChI=1S/C10H12O4S.Na/c1-8(2)7-14-9-3-5-10(6-4-9)15(11,12)13;/h3-6H,1,7H2,2H3,(H,11,12,13);/q;+1/p-1

2.1.3 InChI Key

QAGISKMUKULVAU-UHFFFAOYSA-M

2.1.4 Canonical SMILES

CC(=C)COC1=CC=C(C=C1)S(=O)(=O)[O-].[Na+]

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 4-sulfophenylmethallyl Ether

2. 4-sulfophenylmethallyl Ether, Sodium Salt

3. Spme

2.2.2 Depositor-Supplied Synonyms

1. 1208-67-9

2. 4-sulfophenylmethallyl Ether

3. Sodium;4-(2-methylprop-2-enoxy)benzenesulfonate

4. Benzenesulfonic Acid, 4-((2-methyl-2-propenyl)oxy)-, Sodium Salt

5. Einecs 214-901-3

6. P-sulfophenyl Methallyl Ether, Sodium Salt

7. Sodium,4-(2-methylprop-2-enoxy)benzenesulfonate

8. Schembl1129346

9. Dtxsid9061625

10. Da-17491

11. Ft-0743382

12. 4-methallyloxybenzenesulfonic Acid Sodium Salt

13. Benzenesulfonic Acid, 4-((2-methyl-2-propen-1-yl)oxy)-, Sodium Salt (1:1)

2.3 Create Date

2008-02-05

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₁NaO₄S
Molecular Weight	250.25 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	250.02757428 g/mol
Monoisotopic Mass	250.02757428 g/mol
Topological Polar Surface Area	74.8 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	312
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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