CAS 81-08-3|CAS 81-80-3|1,3-dihydro-2,1lambda~6~-benzoxathiole-1,1,3-trione|SBAA|3H-2,1$l^{6}-benzoxathiole-1,1,3-trione|2,1$l^{6}-benzoxathiole-1,1,3-trione|o-SULFOBENZOIC ACID cyclic-ANHYDRIDE|2,1...

General Information

Structure

Molecular Formula

C₇H₄O₄S

Molecular Mass

184.16926

Exact Mass

183.98302961

Charge

InChI

InChI=1S/C7H4O4S/c8-7-5-3-1-2-4-6(5)12(9,10)11-7/h1-4H

InChIKey

NCYNKWQXFADUOZ-UHFFFAOYSA-N

Canonic Smiles

O=C1OS(=O)(=O)c2c1cccc2

Isomeric Smiles

S1(=O)(=O)OC(=O)c2c1cccc2

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

1.1779741

LogD (pH = 7.4)

1.1779741

Log P

1.1779741

Molar Refractivity

40.4445

Polarizability

16.42881

Polar Surface Area

60.44

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

1,3-dihydro-2,1lambda~6~-benzoxathiole-1,1,3-trioneSBAAo-SULFOBENZOIC ACID cyclic-ANHYDRIDE2,1-Benzoxathiol-3-one-1,1-dioxide2-Sulfobenzoic acid cyclic anhydride2-Sulfobenzoic acid cyclic anhydride3H-Benzo[c][1,2]oxathiol-3-one 1,1-dioxide2-磺酸苯甲酸酐2-Sulfobenzoic anhydride2-Sulfobenzoic anhydride

IUPAC name

3H-2,1$l^{6}-benzoxathiole-1,1,3-trione 3H-2,1λ⁶-benzoxathiole-1,1,3-trione

IUPAC Traditional name

2,1$l^{6}-benzoxathiole-1,1,3-trione 2,1λ⁶-benzoxathiole-1,1,3-trione

Names and Identifiers

Registration numbers

CAS Number

81-08-381-80-3

MDL Number

MFCD00005879

Beilstein Number

139893