4-bromo-2-propan-2-ylbenzenesulfonyl chloride

C9H10BrClO2S — CID 82708090

IUPAC4-bromo-2-propan-2-ylbenzenesulfonyl chloride
SMILESCC(C)c1cc(Br)ccc1S(=O)(=O)Cl
InChIInChI=1S/C9H10BrClO2S/c1-6(2)8-5-7(10)3-4-9(8)14(11,12)13/h3-6H,1-2H3
InChIKeyBUFNQRMIXALFSY-UHFFFAOYSA-N
MW297.60 g/mol
LogP3.50
Rot. Bonds2

About 4-bromo-2-propan-2-ylbenzenesulfonyl chloride

4-bromo-2-propan-2-ylbenzenesulfonyl chloride (PubChem CID 82708090) has the molecular formula C9H10BrClO2S and a molecular weight of 297.60 g/mol. Its IUPAC name is 4-bromo-2-propan-2-ylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-bromo-2-propan-2-ylbenzenesulfonyl chloride
PubChem CID82708090
Molecular FormulaC9H10BrClO2S
Molecular Weight297.60 g/mol
Exact Mass295.93
IUPAC Name4-bromo-2-propan-2-ylbenzenesulfonyl chloride
SMILESCC(C)c1cc(Br)ccc1S(=O)(=O)Cl
InChIInChI=1S/C9H10BrClO2S/c1-6(2)8-5-7(10)3-4-9(8)14(11,12)13/h3-6H,1-2H3
InChIKeyBUFNQRMIXALFSY-UHFFFAOYSA-N
XLogP3.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.60
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-propan-2-ylbenzenesulfonyl chloride?
The IUPAC name of 4-bromo-2-propan-2-ylbenzenesulfonyl chloride (CID 82708090) is 4-bromo-2-propan-2-ylbenzenesulfonyl chloride.
What is the SMILES notation for 4-bromo-2-propan-2-ylbenzenesulfonyl chloride?
The canonical SMILES for 4-bromo-2-propan-2-ylbenzenesulfonyl chloride is CC(C)c1cc(Br)ccc1S(=O)(=O)Cl.
What is the InChIKey of 4-bromo-2-propan-2-ylbenzenesulfonyl chloride?
The InChIKey is BUFNQRMIXALFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClO2S/c1-6(2)8-5-7(10)3-4-9(8)14(11,12)13/h3-6H,1-2H3.
What are the key properties of 4-bromo-2-propan-2-ylbenzenesulfonyl chloride?
4-bromo-2-propan-2-ylbenzenesulfonyl chloride has a molecular weight of 297.60 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-propan-2-ylbenzenesulfonyl chloride is sourced from PubChem (CID 82708090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).