CAS 123855-55-0

1 2D Structure

CAS 123855-55-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(furan-2-ylmethylsulfinyl)-2-(4-nitrophenyl)acetic acid

2.1.2 InChI

InChI=1S/C13H11NO6S/c15-13(16)12(21(19)8-11-2-1-7-20-11)9-3-5-10(6-4-9)14(17)18/h1-7,12H,8H2,(H,15,16)

2.1.3 InChI Key

DNKPBQVNNBANEQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=COC(=C1)CS(=O)C(C2=CC=C(C=C2)[N+](=O)[O-])C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Dtxsid30721397

2. Act06270

3. Akos015998858

4. Sb61308

5. Db-041750

6. Ft-0643016

7. [(furan-2-yl)methanesulfinyl](4-nitrophenyl)acetic Acid

2.3 Create Date

2012-07-12

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₁NO₆S
Molecular Weight	309.30 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	309.03070824 g/mol
Monoisotopic Mass	309.03070824 g/mol
Topological Polar Surface Area	133 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	415
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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