4-[3-(bromomethyl)phenyl]sulfonylthiophene-2-sulfonyl chloride

C11H8BrClO4S3 — CID 10454542

IUPAC4-[3-(bromomethyl)phenyl]sulfonylthiophene-2-sulfonyl chloride
SMILESO=S(=O)(Cl)c1cc(S(=O)(=O)c2cccc(CBr)c2)cs1
InChIInChI=1S/C11H8BrClO4S3/c12-6-8-2-1-3-9(4-8)19(14,15)10-5-11(18-7-10)20(13,16)17/h1-5,7H,6H2
InChIKeyVJIVDSZHHAOEPJ-UHFFFAOYSA-N
MW415.74 g/mol
LogP3.40
Rot. Bonds4

About 4-[3-(bromomethyl)phenyl]sulfonylthiophene-2-sulfonyl chloride

4-[3-(bromomethyl)phenyl]sulfonylthiophene-2-sulfonyl chloride (PubChem CID 10454542) has the molecular formula C11H8BrClO4S3 and a molecular weight of 415.74 g/mol. Its IUPAC name is 4-[3-(bromomethyl)phenyl]sulfonylthiophene-2-sulfonyl chloride.

Molecular Properties

Compound Name4-[3-(bromomethyl)phenyl]sulfonylthiophene-2-sulfonyl chloride
PubChem CID10454542
Molecular FormulaC11H8BrClO4S3
Molecular Weight415.74 g/mol
Exact Mass413.85
IUPAC Name4-[3-(bromomethyl)phenyl]sulfonylthiophene-2-sulfonyl chloride
SMILESO=S(=O)(Cl)c1cc(S(=O)(=O)c2cccc(CBr)c2)cs1
InChIInChI=1S/C11H8BrClO4S3/c12-6-8-2-1-3-9(4-8)19(14,15)10-5-11(18-7-10)20(13,16)17/h1-5,7H,6H2
InChIKeyVJIVDSZHHAOEPJ-UHFFFAOYSA-N
XLogP3.40
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.74
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(bromomethyl)phenyl]sulfonylthiophene-2-sulfonyl chloride?
The IUPAC name of 4-[3-(bromomethyl)phenyl]sulfonylthiophene-2-sulfonyl chloride (CID 10454542) is 4-[3-(bromomethyl)phenyl]sulfonylthiophene-2-sulfonyl chloride.
What is the SMILES notation for 4-[3-(bromomethyl)phenyl]sulfonylthiophene-2-sulfonyl chloride?
The canonical SMILES for 4-[3-(bromomethyl)phenyl]sulfonylthiophene-2-sulfonyl chloride is O=S(=O)(Cl)c1cc(S(=O)(=O)c2cccc(CBr)c2)cs1.
What is the InChIKey of 4-[3-(bromomethyl)phenyl]sulfonylthiophene-2-sulfonyl chloride?
The InChIKey is VJIVDSZHHAOEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClO4S3/c12-6-8-2-1-3-9(4-8)19(14,15)10-5-11(18-7-10)20(13,16)17/h1-5,7H,6H2.
What are the key properties of 4-[3-(bromomethyl)phenyl]sulfonylthiophene-2-sulfonyl chloride?
4-[3-(bromomethyl)phenyl]sulfonylthiophene-2-sulfonyl chloride has a molecular weight of 415.74 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(bromomethyl)phenyl]sulfonylthiophene-2-sulfonyl chloride is sourced from PubChem (CID 10454542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).