2-(3-bromophenyl)-4-methylsulfonylbutan-1-ol

C11H15BrO3S — CID 79442931

IUPAC2-(3-bromophenyl)-4-methylsulfonylbutan-1-ol
SMILESCS(=O)(=O)CCC(CO)c1cccc(Br)c1
InChIInChI=1S/C11H15BrO3S/c1-16(14,15)6-5-10(8-13)9-3-2-4-11(12)7-9/h2-4,7,10,13H,5-6,8H2,1H3
InChIKeyHGVKMYMEJHVJGL-UHFFFAOYSA-N
MW307.21 g/mol
LogP1.96
Rot. Bonds5

About 2-(3-bromophenyl)-4-methylsulfonylbutan-1-ol

2-(3-bromophenyl)-4-methylsulfonylbutan-1-ol (PubChem CID 79442931) has the molecular formula C11H15BrO3S and a molecular weight of 307.21 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4-methylsulfonylbutan-1-ol.

Molecular Properties

Compound Name2-(3-bromophenyl)-4-methylsulfonylbutan-1-ol
PubChem CID79442931
Molecular FormulaC11H15BrO3S
Molecular Weight307.21 g/mol
Exact Mass305.99
IUPAC Name2-(3-bromophenyl)-4-methylsulfonylbutan-1-ol
SMILESCS(=O)(=O)CCC(CO)c1cccc(Br)c1
InChIInChI=1S/C11H15BrO3S/c1-16(14,15)6-5-10(8-13)9-3-2-4-11(12)7-9/h2-4,7,10,13H,5-6,8H2,1H3
InChIKeyHGVKMYMEJHVJGL-UHFFFAOYSA-N
XLogP1.96
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.21
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromophenyl)-4-ethylsulfonylbutan-1-ol
CID 79442851
2-(3-bromophenyl)-N-ethyl-4-methylsulfonylbutan-1-amine
CID 79443653
4-amino-2-(3-bromophenyl)butan-1-ol
CID 115045172
1-bromo-3-(1-chloro-4-ethylsulfonylbutan-2-yl)benzene
CID 79433004
5-methylsulfonyl-2-phenylpentan-1-ol
CID 66058366
2-(4-fluorophenyl)-4-methylsulfonylbutan-1-ol
CID 79437654
2-(3-bromophenyl)-3-(4-methylphenyl)propan-1-ol
CID 79443372
4-ethylsulfonyl-2-(3-fluorophenyl)butan-1-ol
CID 79431449
1-(3-bromophenyl)-2-(2-methylsulfonylethylamino)ethanol
CID 54935167
2-(3-bromophenyl)-4-(trifluoromethylsulfanyl)butan-1-ol
CID 116627906
2-(3-fluorophenyl)-4-methylsulfonylbutan-1-amine
CID 79440305
2-(3-bromophenyl)-N-propan-2-yl-4-propylsulfonylbutan-1-amine
CID 106730210

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4-methylsulfonylbutan-1-ol?
The IUPAC name of 2-(3-bromophenyl)-4-methylsulfonylbutan-1-ol (CID 79442931) is 2-(3-bromophenyl)-4-methylsulfonylbutan-1-ol.
What is the SMILES notation for 2-(3-bromophenyl)-4-methylsulfonylbutan-1-ol?
The canonical SMILES for 2-(3-bromophenyl)-4-methylsulfonylbutan-1-ol is CS(=O)(=O)CCC(CO)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-4-methylsulfonylbutan-1-ol?
The InChIKey is HGVKMYMEJHVJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO3S/c1-16(14,15)6-5-10(8-13)9-3-2-4-11(12)7-9/h2-4,7,10,13H,5-6,8H2,1H3.
What are the key properties of 2-(3-bromophenyl)-4-methylsulfonylbutan-1-ol?
2-(3-bromophenyl)-4-methylsulfonylbutan-1-ol has a molecular weight of 307.21 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-4-methylsulfonylbutan-1-ol is sourced from PubChem (CID 79442931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).