2-chloro-6-methylbenzenesulfonic acid

C7H7ClO3S — CID 3021095

IUPAC2-chloro-6-methylbenzenesulfonic acid
SMILESCc1cccc(Cl)c1S(=O)(=O)O
InChIInChI=1S/C7H7ClO3S/c1-5-3-2-4-6(8)7(5)12(9,10)11/h2-4H,1H3,(H,9,10,11)
InChIKeySNIUQFYEOJTICY-UHFFFAOYSA-N
MW206.65 g/mol
LogP1.90
Rot. Bonds1

About 2-chloro-6-methylbenzenesulfonic acid

2-chloro-6-methylbenzenesulfonic acid (PubChem CID 3021095) has the molecular formula C7H7ClO3S and a molecular weight of 206.65 g/mol. Its IUPAC name is 2-chloro-6-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-chloro-6-methylbenzenesulfonic acid
PubChem CID3021095
Molecular FormulaC7H7ClO3S
Molecular Weight206.65 g/mol
Exact Mass205.98
IUPAC Name2-chloro-6-methylbenzenesulfonic acid
SMILESCc1cccc(Cl)c1S(=O)(=O)O
InChIInChI=1S/C7H7ClO3S/c1-5-3-2-4-6(8)7(5)12(9,10)11/h2-4H,1H3,(H,9,10,11)
InChIKeySNIUQFYEOJTICY-UHFFFAOYSA-N
XLogP1.90
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.65
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-chloro-6-methylbenzenesulfonic acid?
The IUPAC name of 2-chloro-6-methylbenzenesulfonic acid (CID 3021095) is 2-chloro-6-methylbenzenesulfonic acid.
What is the SMILES notation for 2-chloro-6-methylbenzenesulfonic acid?
The canonical SMILES for 2-chloro-6-methylbenzenesulfonic acid is Cc1cccc(Cl)c1S(=O)(=O)O.
What is the InChIKey of 2-chloro-6-methylbenzenesulfonic acid?
The InChIKey is SNIUQFYEOJTICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClO3S/c1-5-3-2-4-6(8)7(5)12(9,10)11/h2-4H,1H3,(H,9,10,11).
What are the key properties of 2-chloro-6-methylbenzenesulfonic acid?
2-chloro-6-methylbenzenesulfonic acid has a molecular weight of 206.65 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methylbenzenesulfonic acid is sourced from PubChem (CID 3021095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).