1-bromo-4-(2-methylpropylsulfonyl)benzene

C10H13BrO2S — CID 56776816

IUPAC1-bromo-4-(2-methylpropylsulfonyl)benzene
SMILESCC(C)CS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H13BrO2S/c1-8(2)7-14(12,13)10-5-3-9(11)4-6-10/h3-6,8H,7H2,1-2H3
InChIKeyPKROCKAQCTYPMT-UHFFFAOYSA-N
MW277.18 g/mol
LogP2.88
Rot. Bonds3

About 1-bromo-4-(2-methylpropylsulfonyl)benzene

1-bromo-4-(2-methylpropylsulfonyl)benzene (PubChem CID 56776816) has the molecular formula C10H13BrO2S and a molecular weight of 277.18 g/mol. Its IUPAC name is 1-bromo-4-(2-methylpropylsulfonyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(2-methylpropylsulfonyl)benzene
PubChem CID56776816
Molecular FormulaC10H13BrO2S
Molecular Weight277.18 g/mol
Exact Mass275.98
IUPAC Name1-bromo-4-(2-methylpropylsulfonyl)benzene
SMILESCC(C)CS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H13BrO2S/c1-8(2)7-14(12,13)10-5-3-9(11)4-6-10/h3-6,8H,7H2,1-2H3
InChIKeyPKROCKAQCTYPMT-UHFFFAOYSA-N
XLogP2.88
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.18
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-bromo-4-(2,2-difluoroethylsulfonyl)benzene
CID 84715319
1-(4-bromophenyl)sulfonylbutan-2-ol
CID 106584994
1-(4-bromophenyl)sulfonyl-N,3,3-trimethylbutan-2-amine
CID 64645057
1-[4-(2-methylpropylsulfonyl)phenyl]ethanamine
CID 82550580
1-bromo-4-[2-(bromomethyl)pentylsulfonyl]benzene
CID 65014193
(2R)-1-(benzenesulfonyl)-3-(4-bromophenyl)sulfonylpropan-2-ol
CID 6976995
2-methyl-4-(2-methylpropylsulfonyl)aniline
CID 81182256
2-acetamido-3-(4-bromophenyl)sulfonylpropanoic acid
CID 64583509
N-[[4-(2-methylpropylsulfonyl)phenyl]methyl]ethanamine
CID 82550554
N-[2-(4-bromophenyl)sulfonylethyl]-4-methylpentan-1-amine
CID 102672211
3-(4-bromophenyl)sulfonyl-2-methyl-N-[2-(methylamino)propyl]propanamide
CID 120830071
2-(4-bromophenyl)sulfonylethyl 2-methylpropanoate
CID 67219058

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(2-methylpropylsulfonyl)benzene?
The IUPAC name of 1-bromo-4-(2-methylpropylsulfonyl)benzene (CID 56776816) is 1-bromo-4-(2-methylpropylsulfonyl)benzene.
What is the SMILES notation for 1-bromo-4-(2-methylpropylsulfonyl)benzene?
The canonical SMILES for 1-bromo-4-(2-methylpropylsulfonyl)benzene is CC(C)CS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(2-methylpropylsulfonyl)benzene?
The InChIKey is PKROCKAQCTYPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO2S/c1-8(2)7-14(12,13)10-5-3-9(11)4-6-10/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-bromo-4-(2-methylpropylsulfonyl)benzene?
1-bromo-4-(2-methylpropylsulfonyl)benzene has a molecular weight of 277.18 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(2-methylpropylsulfonyl)benzene is sourced from PubChem (CID 56776816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).