4-bromo-2,5-di(propan-2-yl)benzenesulfonyl chloride

C12H16BrClO2S — CID 21492050

IUPAC4-bromo-2,5-di(propan-2-yl)benzenesulfonyl chloride
SMILESCC(C)c1cc(S(=O)(=O)Cl)c(C(C)C)cc1Br
InChIInChI=1S/C12H16BrClO2S/c1-7(2)9-6-12(17(14,15)16)10(8(3)4)5-11(9)13/h5-8H,1-4H3
InChIKeyLBBZFYJJAZWFOC-UHFFFAOYSA-N
MW339.68 g/mol
LogP4.62
Rot. Bonds3

About 4-bromo-2,5-di(propan-2-yl)benzenesulfonyl chloride

4-bromo-2,5-di(propan-2-yl)benzenesulfonyl chloride (PubChem CID 21492050) has the molecular formula C12H16BrClO2S and a molecular weight of 339.68 g/mol. Its IUPAC name is 4-bromo-2,5-di(propan-2-yl)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-bromo-2,5-di(propan-2-yl)benzenesulfonyl chloride
PubChem CID21492050
Molecular FormulaC12H16BrClO2S
Molecular Weight339.68 g/mol
Exact Mass337.97
IUPAC Name4-bromo-2,5-di(propan-2-yl)benzenesulfonyl chloride
SMILESCC(C)c1cc(S(=O)(=O)Cl)c(C(C)C)cc1Br
InChIInChI=1S/C12H16BrClO2S/c1-7(2)9-6-12(17(14,15)16)10(8(3)4)5-11(9)13/h5-8H,1-4H3
InChIKeyLBBZFYJJAZWFOC-UHFFFAOYSA-N
XLogP4.62
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.68
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,5-di(propan-2-yl)benzenesulfonyl chloride?
The IUPAC name of 4-bromo-2,5-di(propan-2-yl)benzenesulfonyl chloride (CID 21492050) is 4-bromo-2,5-di(propan-2-yl)benzenesulfonyl chloride.
What is the SMILES notation for 4-bromo-2,5-di(propan-2-yl)benzenesulfonyl chloride?
The canonical SMILES for 4-bromo-2,5-di(propan-2-yl)benzenesulfonyl chloride is CC(C)c1cc(S(=O)(=O)Cl)c(C(C)C)cc1Br.
What is the InChIKey of 4-bromo-2,5-di(propan-2-yl)benzenesulfonyl chloride?
The InChIKey is LBBZFYJJAZWFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClO2S/c1-7(2)9-6-12(17(14,15)16)10(8(3)4)5-11(9)13/h5-8H,1-4H3.
What are the key properties of 4-bromo-2,5-di(propan-2-yl)benzenesulfonyl chloride?
4-bromo-2,5-di(propan-2-yl)benzenesulfonyl chloride has a molecular weight of 339.68 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,5-di(propan-2-yl)benzenesulfonyl chloride is sourced from PubChem (CID 21492050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).