sodium 2-chloro-6-methylbenzenesulfonate

C7H6ClNaO3S — CID 53438049

IUPACsodium 2-chloro-6-methylbenzenesulfonate
SMILESCc1cccc(Cl)c1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H7ClO3S.Na/c1-5-3-2-4-6(8)7(5)12(9,10)11;/h2-4H,1H3,(H,9,10,11);/q;+1/p-1
InChIKeyXUTJWHZMQWTUGR-UHFFFAOYSA-M
MW228.63 g/mol
LogP-1.44
Rot. Bonds1

About sodium 2-chloro-6-methylbenzenesulfonate

sodium 2-chloro-6-methylbenzenesulfonate (PubChem CID 53438049) has the molecular formula C7H6ClNaO3S and a molecular weight of 228.63 g/mol. Its IUPAC name is sodium 2-chloro-6-methylbenzenesulfonate.

Molecular Properties

Compound Namesodium 2-chloro-6-methylbenzenesulfonate
PubChem CID53438049
Molecular FormulaC7H6ClNaO3S
Molecular Weight228.63 g/mol
Exact Mass227.96
IUPAC Namesodium 2-chloro-6-methylbenzenesulfonate
SMILESCc1cccc(Cl)c1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H7ClO3S.Na/c1-5-3-2-4-6(8)7(5)12(9,10)11;/h2-4H,1H3,(H,9,10,11);/q;+1/p-1
InChIKeyXUTJWHZMQWTUGR-UHFFFAOYSA-M
XLogP-1.44
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.63
LogP ≤ 5-1.44
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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Frequently Asked Questions

What is the IUPAC name of sodium 2-chloro-6-methylbenzenesulfonate?
The IUPAC name of sodium 2-chloro-6-methylbenzenesulfonate (CID 53438049) is sodium 2-chloro-6-methylbenzenesulfonate.
What is the SMILES notation for sodium 2-chloro-6-methylbenzenesulfonate?
The canonical SMILES for sodium 2-chloro-6-methylbenzenesulfonate is Cc1cccc(Cl)c1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-chloro-6-methylbenzenesulfonate?
The InChIKey is XUTJWHZMQWTUGR-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7ClO3S.Na/c1-5-3-2-4-6(8)7(5)12(9,10)11;/h2-4H,1H3,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium 2-chloro-6-methylbenzenesulfonate?
sodium 2-chloro-6-methylbenzenesulfonate has a molecular weight of 228.63 g/mol, XLogP of -1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-chloro-6-methylbenzenesulfonate is sourced from PubChem (CID 53438049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).