(2-chloro-4-sulfanylphenyl) methanesulfonate

C7H7ClO3S2 — CID 22759511

IUPAC(2-chloro-4-sulfanylphenyl) methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(S)cc1Cl
InChIInChI=1S/C7H7ClO3S2/c1-13(9,10)11-7-3-2-5(12)4-6(7)8/h2-4,12H,1H3
InChIKeyTXMNCBIPDILFQP-UHFFFAOYSA-N
MW238.72 g/mol
LogP1.97
Rot. Bonds2

About (2-chloro-4-sulfanylphenyl) methanesulfonate

(2-chloro-4-sulfanylphenyl) methanesulfonate (PubChem CID 22759511) has the molecular formula C7H7ClO3S2 and a molecular weight of 238.72 g/mol. Its IUPAC name is (2-chloro-4-sulfanylphenyl) methanesulfonate.

Molecular Properties

Compound Name(2-chloro-4-sulfanylphenyl) methanesulfonate
PubChem CID22759511
Molecular FormulaC7H7ClO3S2
Molecular Weight238.72 g/mol
Exact Mass237.95
IUPAC Name(2-chloro-4-sulfanylphenyl) methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(S)cc1Cl
InChIInChI=1S/C7H7ClO3S2/c1-13(9,10)11-7-3-2-5(12)4-6(7)8/h2-4,12H,1H3
InChIKeyTXMNCBIPDILFQP-UHFFFAOYSA-N
XLogP1.97
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-sulfanylphenyl) methanesulfonate?
The IUPAC name of (2-chloro-4-sulfanylphenyl) methanesulfonate (CID 22759511) is (2-chloro-4-sulfanylphenyl) methanesulfonate.
What is the SMILES notation for (2-chloro-4-sulfanylphenyl) methanesulfonate?
The canonical SMILES for (2-chloro-4-sulfanylphenyl) methanesulfonate is CS(=O)(=O)Oc1ccc(S)cc1Cl.
What is the InChIKey of (2-chloro-4-sulfanylphenyl) methanesulfonate?
The InChIKey is TXMNCBIPDILFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClO3S2/c1-13(9,10)11-7-3-2-5(12)4-6(7)8/h2-4,12H,1H3.
What are the key properties of (2-chloro-4-sulfanylphenyl) methanesulfonate?
(2-chloro-4-sulfanylphenyl) methanesulfonate has a molecular weight of 238.72 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-sulfanylphenyl) methanesulfonate is sourced from PubChem (CID 22759511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).