1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

hexasodium;2,3-dimethylbenzenesulfonate;2,4-dimethylbenzenesulfonate;2,5-dimethylbenzenesulfonate;2,6-dimethylbenzenesulfonate;3,4-dimethylbenzenesulfonate;3,5-dimethylbenzenesulfonate

2.1.2 InChI

InChI=1S/6C8H10O3S.6Na/c1-6-3-7(2)5-8(4-6)12(9,10)11;1-6-3-4-8(5-7(6)2)12(9,10)11;1-6-3-4-8(7(2)5-6)12(9,10)11;1-6-3-4-7(2)8(5-6)12(9,10)11;1-6-4-3-5-8(7(6)2)12(9,10)11;1-6-4-3-5-7(2)8(6)12(9,10)11;;;;;;/h6*3-5H,1-2H3,(H,9,10,11);;;;;;/q;;;;;;6*+1/p-6

2.1.3 InChI Key

USDFHOSCZYQKDJ-UHFFFAOYSA-H

2.1.4 Canonical SMILES

CC1=CC(=C(C=C1)S(=O)(=O)[O-])C.CC1=CC(=C(C=C1)C)S(=O)(=O)[O-].CC1=C(C(=CC=C1)S(=O)(=O)[O-])C.CC1=C(C(=CC=C1)C)S(=O)(=O)[O-].CC1=C(C=C(C=C1)S(=O)(=O)[O-])C.CC1=CC(=CC(=C1)S(=O)(=O)[O-])C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

2.2 Create Date

2008-07-09

3 Chemical and Physical Properties

Molecular Formula	C₄₈H₅₄Na₆O₁₈S₆
Molecular Weight	1249.3 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	0
Exact Mass	1248.1020576 g/mol
Monoisotopic Mass	1248.1020576 g/mol
Topological Polar Surface Area	394 Å²
Heavy Atom Count	78
Formal Charge	0
Complexity	1340
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	12

Carsosulf Sxs

Carsosulf Sxs

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