1-(benzenesulfonyl)-3-bromo-2,4-dimethylbenzene

C14H13BrO2S — CID 57430787

IUPAC1-(benzenesulfonyl)-3-bromo-2,4-dimethylbenzene
SMILESCc1ccc(S(=O)(=O)c2ccccc2)c(C)c1Br
InChIInChI=1S/C14H13BrO2S/c1-10-8-9-13(11(2)14(10)15)18(16,17)12-6-4-3-5-7-12/h3-9H,1-2H3
InChIKeyCFIOWYKBOYJVCT-UHFFFAOYSA-N
MW325.23 g/mol
LogP3.90
Rot. Bonds2

About 1-(benzenesulfonyl)-3-bromo-2,4-dimethylbenzene

1-(benzenesulfonyl)-3-bromo-2,4-dimethylbenzene (PubChem CID 57430787) has the molecular formula C14H13BrO2S and a molecular weight of 325.23 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-bromo-2,4-dimethylbenzene.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-bromo-2,4-dimethylbenzene
PubChem CID57430787
Molecular FormulaC14H13BrO2S
Molecular Weight325.23 g/mol
Exact Mass323.98
IUPAC Name1-(benzenesulfonyl)-3-bromo-2,4-dimethylbenzene
SMILESCc1ccc(S(=O)(=O)c2ccccc2)c(C)c1Br
InChIInChI=1S/C14H13BrO2S/c1-10-8-9-13(11(2)14(10)15)18(16,17)12-6-4-3-5-7-12/h3-9H,1-2H3
InChIKeyCFIOWYKBOYJVCT-UHFFFAOYSA-N
XLogP3.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-bromo-2,4-dimethylbenzene?
The IUPAC name of 1-(benzenesulfonyl)-3-bromo-2,4-dimethylbenzene (CID 57430787) is 1-(benzenesulfonyl)-3-bromo-2,4-dimethylbenzene.
What is the SMILES notation for 1-(benzenesulfonyl)-3-bromo-2,4-dimethylbenzene?
The canonical SMILES for 1-(benzenesulfonyl)-3-bromo-2,4-dimethylbenzene is Cc1ccc(S(=O)(=O)c2ccccc2)c(C)c1Br.
What is the InChIKey of 1-(benzenesulfonyl)-3-bromo-2,4-dimethylbenzene?
The InChIKey is CFIOWYKBOYJVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO2S/c1-10-8-9-13(11(2)14(10)15)18(16,17)12-6-4-3-5-7-12/h3-9H,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-3-bromo-2,4-dimethylbenzene?
1-(benzenesulfonyl)-3-bromo-2,4-dimethylbenzene has a molecular weight of 325.23 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-bromo-2,4-dimethylbenzene is sourced from PubChem (CID 57430787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).