5-chloro-3-methyl-2-benzothiophene-1-sulfonyl chloride

C9H6Cl2O2S2 — CID 87496053

IUPAC5-chloro-3-methyl-2-benzothiophene-1-sulfonyl chloride
SMILESCc1sc(S(=O)(=O)Cl)c2ccc(Cl)cc12
InChIInChI=1S/C9H6Cl2O2S2/c1-5-8-4-6(10)2-3-7(8)9(14-5)15(11,12)13/h2-4H,1H3
InChIKeyLJCVSAQRDSRANT-UHFFFAOYSA-N
MW281.19 g/mol
LogP3.79
Rot. Bonds1

About 5-chloro-3-methyl-2-benzothiophene-1-sulfonyl chloride

5-chloro-3-methyl-2-benzothiophene-1-sulfonyl chloride (PubChem CID 87496053) has the molecular formula C9H6Cl2O2S2 and a molecular weight of 281.19 g/mol. Its IUPAC name is 5-chloro-3-methyl-2-benzothiophene-1-sulfonyl chloride.

Molecular Properties

Compound Name5-chloro-3-methyl-2-benzothiophene-1-sulfonyl chloride
PubChem CID87496053
Molecular FormulaC9H6Cl2O2S2
Molecular Weight281.19 g/mol
Exact Mass279.92
IUPAC Name5-chloro-3-methyl-2-benzothiophene-1-sulfonyl chloride
SMILESCc1sc(S(=O)(=O)Cl)c2ccc(Cl)cc12
InChIInChI=1S/C9H6Cl2O2S2/c1-5-8-4-6(10)2-3-7(8)9(14-5)15(11,12)13/h2-4H,1H3
InChIKeyLJCVSAQRDSRANT-UHFFFAOYSA-N
XLogP3.79
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.19
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-2-benzothiophene-1-sulfonyl chloride?
The IUPAC name of 5-chloro-3-methyl-2-benzothiophene-1-sulfonyl chloride (CID 87496053) is 5-chloro-3-methyl-2-benzothiophene-1-sulfonyl chloride.
What is the SMILES notation for 5-chloro-3-methyl-2-benzothiophene-1-sulfonyl chloride?
The canonical SMILES for 5-chloro-3-methyl-2-benzothiophene-1-sulfonyl chloride is Cc1sc(S(=O)(=O)Cl)c2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-3-methyl-2-benzothiophene-1-sulfonyl chloride?
The InChIKey is LJCVSAQRDSRANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2O2S2/c1-5-8-4-6(10)2-3-7(8)9(14-5)15(11,12)13/h2-4H,1H3.
What are the key properties of 5-chloro-3-methyl-2-benzothiophene-1-sulfonyl chloride?
5-chloro-3-methyl-2-benzothiophene-1-sulfonyl chloride has a molecular weight of 281.19 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-2-benzothiophene-1-sulfonyl chloride is sourced from PubChem (CID 87496053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).