disodium;4-methylbenzenesulfonate;chloride

C7H7ClNa2O3S — CID 140666429

IUPACdisodium;4-methylbenzenesulfonate;chloride
SMILESCc1ccc(S(=O)(=O)[O-])cc1.[Cl-].[Na+].[Na+]
InChIInChI=1S/C7H8O3S.ClH.2Na/c1-6-2-4-7(5-3-6)11(8,9)10;;;/h2-5H,1H3,(H,8,9,10);1H;;/q;;2*+1/p-2
InChIKeyDUENJFROSHVFJA-UHFFFAOYSA-L
MW252.63 g/mol
LogP-8.09
Rot. Bonds1

About disodium;4-methylbenzenesulfonate;chloride

disodium;4-methylbenzenesulfonate;chloride (PubChem CID 140666429) has the molecular formula C7H7ClNa2O3S and a molecular weight of 252.63 g/mol. Its IUPAC name is disodium;4-methylbenzenesulfonate;chloride.

Molecular Properties

Compound Namedisodium;4-methylbenzenesulfonate;chloride
PubChem CID140666429
Molecular FormulaC7H7ClNa2O3S
Molecular Weight252.63 g/mol
Exact Mass251.96
IUPAC Namedisodium;4-methylbenzenesulfonate;chloride
SMILESCc1ccc(S(=O)(=O)[O-])cc1.[Cl-].[Na+].[Na+]
InChIInChI=1S/C7H8O3S.ClH.2Na/c1-6-2-4-7(5-3-6)11(8,9)10;;;/h2-5H,1H3,(H,8,9,10);1H;;/q;;2*+1/p-2
InChIKeyDUENJFROSHVFJA-UHFFFAOYSA-L
XLogP-8.09
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.63
LogP ≤ 5-8.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
sodium;deuterated water;4-methylbenzenesulfonate
CID 121303478
sodium;2-aminoethanethiol;4-methylbenzenesulfonate
CID 175141667
disodium;4-[4-(4-sulfonatophenyl)phenyl]benzenesulfonate
CID 139048064
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329
bis(4-methylbenzoyl)iodanium;4-methylbenzenesulfonate
CID 22630629
4-methylbenzenesulfonate;2,2,2-trifluoroethanol
CID 131722453

Frequently Asked Questions

What is the IUPAC name of disodium;4-methylbenzenesulfonate;chloride?
The IUPAC name of disodium;4-methylbenzenesulfonate;chloride (CID 140666429) is disodium;4-methylbenzenesulfonate;chloride.
What is the SMILES notation for disodium;4-methylbenzenesulfonate;chloride?
The canonical SMILES for disodium;4-methylbenzenesulfonate;chloride is Cc1ccc(S(=O)(=O)[O-])cc1.[Cl-].[Na+].[Na+].
What is the InChIKey of disodium;4-methylbenzenesulfonate;chloride?
The InChIKey is DUENJFROSHVFJA-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H8O3S.ClH.2Na/c1-6-2-4-7(5-3-6)11(8,9)10;;;/h2-5H,1H3,(H,8,9,10);1H;;/q;;2*+1/p-2.
What are the key properties of disodium;4-methylbenzenesulfonate;chloride?
disodium;4-methylbenzenesulfonate;chloride has a molecular weight of 252.63 g/mol, XLogP of -8.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-methylbenzenesulfonate;chloride is sourced from PubChem (CID 140666429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).