2,4-disulfonyl alpha-phenyl tertiary butyl nitrone

Synopsis, Chemistry

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2,4-disulfonyl alpha-phenyl tertiary butyl nitrone

Also known as:

Molecular Formula

C₁₁H₁₅NO₅S₂

Molecular Weight

305.4 g/mol

InChI Key

SRHWORQGHZESJE-UHFFFAOYSA-N

1 2D Structure

2,4-disulfonyl alpha-phenyl tertiary butyl nitrone

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[1-(4,6-disulfonylcyclohex-2-en-1-yl)-2,2-dimethylpropylidene]hydroxylamine

2.1.2 InChI

InChI=1S/C11H15NO5S2/c1-11(2,3)10(12-13)8-5-4-7(18(14)15)6-9(8)19(16)17/h4-5,8,13H,6H2,1-3H3

2.1.3 InChI Key

SRHWORQGHZESJE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C)C(=NO)C1C=CC(=S(=O)=O)CC1=S(=O)=O

2.2 Create Date

2017-09-13

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₅NO₅S₂
Molecular Weight	305.4 g/mol
XLogP3	0.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	305.03916493 g/mol
Monoisotopic Mass	305.03916493 g/mol
Topological Polar Surface Area	103 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	676
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Covalently Bonded Unit Count	1