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

C9H11BrO2S — CID 18757252

IUPAC1-bromo-2,3-dimethyl-4-methylsulfonylbenzene
SMILESCc1c(Br)ccc(S(C)(=O)=O)c1C
InChIInChI=1S/C9H11BrO2S/c1-6-7(2)9(13(3,11)12)5-4-8(6)10/h4-5H,1-3H3
InChIKeyLFKDZJQRKUIWLJ-UHFFFAOYSA-N
MW263.16 g/mol
LogP2.47
Rot. Bonds1

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

1-bromo-2,3-dimethyl-4-methylsulfonylbenzene (PubChem CID 18757252) has the molecular formula C9H11BrO2S and a molecular weight of 263.16 g/mol. Its IUPAC name is 1-bromo-2,3-dimethyl-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-bromo-2,3-dimethyl-4-methylsulfonylbenzene
PubChem CID18757252
Molecular FormulaC9H11BrO2S
Molecular Weight263.16 g/mol
Exact Mass261.97
IUPAC Name1-bromo-2,3-dimethyl-4-methylsulfonylbenzene
SMILESCc1c(Br)ccc(S(C)(=O)=O)c1C
InChIInChI=1S/C9H11BrO2S/c1-6-7(2)9(13(3,11)12)5-4-8(6)10/h4-5H,1-3H3
InChIKeyLFKDZJQRKUIWLJ-UHFFFAOYSA-N
XLogP2.47
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.16
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,3-dimethyl-4-methylsulfonylbenzene?
The IUPAC name of 1-bromo-2,3-dimethyl-4-methylsulfonylbenzene (CID 18757252) is 1-bromo-2,3-dimethyl-4-methylsulfonylbenzene.
What is the SMILES notation for 1-bromo-2,3-dimethyl-4-methylsulfonylbenzene?
The canonical SMILES for 1-bromo-2,3-dimethyl-4-methylsulfonylbenzene is Cc1c(Br)ccc(S(C)(=O)=O)c1C.
What is the InChIKey of 1-bromo-2,3-dimethyl-4-methylsulfonylbenzene?
The InChIKey is LFKDZJQRKUIWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO2S/c1-6-7(2)9(13(3,11)12)5-4-8(6)10/h4-5H,1-3H3.
What are the key properties of 1-bromo-2,3-dimethyl-4-methylsulfonylbenzene?
1-bromo-2,3-dimethyl-4-methylsulfonylbenzene has a molecular weight of 263.16 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,3-dimethyl-4-methylsulfonylbenzene is sourced from PubChem (CID 18757252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).