4-(2-sulfanylphenyl)benzenesulfonyl chloride

C12H9ClO2S2 — CID 18974432

IUPAC4-(2-sulfanylphenyl)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(-c2ccccc2S)cc1
InChIInChI=1S/C12H9ClO2S2/c13-17(14,15)10-7-5-9(6-8-10)11-3-1-2-4-12(11)16/h1-8,16H
InChIKeyBQIZQQPMILKRKP-UHFFFAOYSA-N
MW284.79 g/mol
LogP3.57
Rot. Bonds2

About 4-(2-sulfanylphenyl)benzenesulfonyl chloride

4-(2-sulfanylphenyl)benzenesulfonyl chloride (PubChem CID 18974432) has the molecular formula C12H9ClO2S2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 4-(2-sulfanylphenyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-(2-sulfanylphenyl)benzenesulfonyl chloride
PubChem CID18974432
Molecular FormulaC12H9ClO2S2
Molecular Weight284.79 g/mol
Exact Mass283.97
IUPAC Name4-(2-sulfanylphenyl)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(-c2ccccc2S)cc1
InChIInChI=1S/C12H9ClO2S2/c13-17(14,15)10-7-5-9(6-8-10)11-3-1-2-4-12(11)16/h1-8,16H
InChIKeyBQIZQQPMILKRKP-UHFFFAOYSA-N
XLogP3.57
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-sulfanylphenyl)benzenesulfonyl chloride?
The IUPAC name of 4-(2-sulfanylphenyl)benzenesulfonyl chloride (CID 18974432) is 4-(2-sulfanylphenyl)benzenesulfonyl chloride.
What is the SMILES notation for 4-(2-sulfanylphenyl)benzenesulfonyl chloride?
The canonical SMILES for 4-(2-sulfanylphenyl)benzenesulfonyl chloride is O=S(=O)(Cl)c1ccc(-c2ccccc2S)cc1.
What is the InChIKey of 4-(2-sulfanylphenyl)benzenesulfonyl chloride?
The InChIKey is BQIZQQPMILKRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO2S2/c13-17(14,15)10-7-5-9(6-8-10)11-3-1-2-4-12(11)16/h1-8,16H.
What are the key properties of 4-(2-sulfanylphenyl)benzenesulfonyl chloride?
4-(2-sulfanylphenyl)benzenesulfonyl chloride has a molecular weight of 284.79 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-sulfanylphenyl)benzenesulfonyl chloride is sourced from PubChem (CID 18974432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).