1-bromo-3-chloro-2,4-dimethyl-5-methylsulfonylbenzene

C9H10BrClO2S — CID 10859468

IUPAC1-bromo-3-chloro-2,4-dimethyl-5-methylsulfonylbenzene
SMILESCc1c(Br)cc(S(C)(=O)=O)c(C)c1Cl
InChIInChI=1S/C9H10BrClO2S/c1-5-7(10)4-8(14(3,12)13)6(2)9(5)11/h4H,1-3H3
InChIKeyYCOUWSFFURTOEZ-UHFFFAOYSA-N
MW297.60 g/mol
LogP3.12
Rot. Bonds1

About 1-bromo-3-chloro-2,4-dimethyl-5-methylsulfonylbenzene

1-bromo-3-chloro-2,4-dimethyl-5-methylsulfonylbenzene (PubChem CID 10859468) has the molecular formula C9H10BrClO2S and a molecular weight of 297.60 g/mol. Its IUPAC name is 1-bromo-3-chloro-2,4-dimethyl-5-methylsulfonylbenzene.

Molecular Properties

Compound Name1-bromo-3-chloro-2,4-dimethyl-5-methylsulfonylbenzene
PubChem CID10859468
Molecular FormulaC9H10BrClO2S
Molecular Weight297.60 g/mol
Exact Mass295.93
IUPAC Name1-bromo-3-chloro-2,4-dimethyl-5-methylsulfonylbenzene
SMILESCc1c(Br)cc(S(C)(=O)=O)c(C)c1Cl
InChIInChI=1S/C9H10BrClO2S/c1-5-7(10)4-8(14(3,12)13)6(2)9(5)11/h4H,1-3H3
InChIKeyYCOUWSFFURTOEZ-UHFFFAOYSA-N
XLogP3.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.60
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-chloro-2,4-dimethyl-5-methylsulfonylbenzene?
The IUPAC name of 1-bromo-3-chloro-2,4-dimethyl-5-methylsulfonylbenzene (CID 10859468) is 1-bromo-3-chloro-2,4-dimethyl-5-methylsulfonylbenzene.
What is the SMILES notation for 1-bromo-3-chloro-2,4-dimethyl-5-methylsulfonylbenzene?
The canonical SMILES for 1-bromo-3-chloro-2,4-dimethyl-5-methylsulfonylbenzene is Cc1c(Br)cc(S(C)(=O)=O)c(C)c1Cl.
What is the InChIKey of 1-bromo-3-chloro-2,4-dimethyl-5-methylsulfonylbenzene?
The InChIKey is YCOUWSFFURTOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClO2S/c1-5-7(10)4-8(14(3,12)13)6(2)9(5)11/h4H,1-3H3.
What are the key properties of 1-bromo-3-chloro-2,4-dimethyl-5-methylsulfonylbenzene?
1-bromo-3-chloro-2,4-dimethyl-5-methylsulfonylbenzene has a molecular weight of 297.60 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-chloro-2,4-dimethyl-5-methylsulfonylbenzene is sourced from PubChem (CID 10859468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).