4-(benzenesulfonyl)benzenesulfonyl bromide

C12H9BrO4S2 — CID 22438381

IUPAC4-(benzenesulfonyl)benzenesulfonyl bromide
SMILESO=S(=O)(Br)c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C12H9BrO4S2/c13-19(16,17)12-8-6-11(7-9-12)18(14,15)10-4-2-1-3-5-10/h1-9H
InChIKeyKHBMRLWVNSZYOL-UHFFFAOYSA-N
MW361.24 g/mol
LogP2.60
Rot. Bonds3

About 4-(benzenesulfonyl)benzenesulfonyl bromide

4-(benzenesulfonyl)benzenesulfonyl bromide (PubChem CID 22438381) has the molecular formula C12H9BrO4S2 and a molecular weight of 361.24 g/mol. Its IUPAC name is 4-(benzenesulfonyl)benzenesulfonyl bromide.

Molecular Properties

Compound Name4-(benzenesulfonyl)benzenesulfonyl bromide
PubChem CID22438381
Molecular FormulaC12H9BrO4S2
Molecular Weight361.24 g/mol
Exact Mass359.91
IUPAC Name4-(benzenesulfonyl)benzenesulfonyl bromide
SMILESO=S(=O)(Br)c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C12H9BrO4S2/c13-19(16,17)12-8-6-11(7-9-12)18(14,15)10-4-2-1-3-5-10/h1-9H
InChIKeyKHBMRLWVNSZYOL-UHFFFAOYSA-N
XLogP2.60
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)benzenesulfonyl bromide?
The IUPAC name of 4-(benzenesulfonyl)benzenesulfonyl bromide (CID 22438381) is 4-(benzenesulfonyl)benzenesulfonyl bromide.
What is the SMILES notation for 4-(benzenesulfonyl)benzenesulfonyl bromide?
The canonical SMILES for 4-(benzenesulfonyl)benzenesulfonyl bromide is O=S(=O)(Br)c1ccc(S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 4-(benzenesulfonyl)benzenesulfonyl bromide?
The InChIKey is KHBMRLWVNSZYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrO4S2/c13-19(16,17)12-8-6-11(7-9-12)18(14,15)10-4-2-1-3-5-10/h1-9H.
What are the key properties of 4-(benzenesulfonyl)benzenesulfonyl bromide?
4-(benzenesulfonyl)benzenesulfonyl bromide has a molecular weight of 361.24 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)benzenesulfonyl bromide is sourced from PubChem (CID 22438381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).