2-chloro-6-methylbenzenesulfinate

C7H6ClO2S- — CID 57032753

IUPAC2-chloro-6-methylbenzenesulfinate
SMILESCc1cccc(Cl)c1S(=O)[O-]
InChIInChI=1S/C7H7ClO2S/c1-5-3-2-4-6(8)7(5)11(9)10/h2-4H,1H3,(H,9,10)/p-1
InChIKeyZISMRXSPJXIBMH-UHFFFAOYSA-M
MW189.64 g/mol
LogP1.89
Rot. Bonds1

About 2-chloro-6-methylbenzenesulfinate

2-chloro-6-methylbenzenesulfinate (PubChem CID 57032753) has the molecular formula C7H6ClO2S- and a molecular weight of 189.64 g/mol. Its IUPAC name is 2-chloro-6-methylbenzenesulfinate.

Molecular Properties

Compound Name2-chloro-6-methylbenzenesulfinate
PubChem CID57032753
Molecular FormulaC7H6ClO2S-
Molecular Weight189.64 g/mol
Exact Mass188.98
IUPAC Name2-chloro-6-methylbenzenesulfinate
SMILESCc1cccc(Cl)c1S(=O)[O-]
InChIInChI=1S/C7H7ClO2S/c1-5-3-2-4-6(8)7(5)11(9)10/h2-4H,1H3,(H,9,10)/p-1
InChIKeyZISMRXSPJXIBMH-UHFFFAOYSA-M
XLogP1.89
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.64
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methylbenzenesulfinate?
The IUPAC name of 2-chloro-6-methylbenzenesulfinate (CID 57032753) is 2-chloro-6-methylbenzenesulfinate.
What is the SMILES notation for 2-chloro-6-methylbenzenesulfinate?
The canonical SMILES for 2-chloro-6-methylbenzenesulfinate is Cc1cccc(Cl)c1S(=O)[O-].
What is the InChIKey of 2-chloro-6-methylbenzenesulfinate?
The InChIKey is ZISMRXSPJXIBMH-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7ClO2S/c1-5-3-2-4-6(8)7(5)11(9)10/h2-4H,1H3,(H,9,10)/p-1.
What are the key properties of 2-chloro-6-methylbenzenesulfinate?
2-chloro-6-methylbenzenesulfinate has a molecular weight of 189.64 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methylbenzenesulfinate is sourced from PubChem (CID 57032753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).