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

C12H17BrO3S — CID 79442851

IUPAC2-(3-bromophenyl)-4-ethylsulfonylbutan-1-ol
SMILESCCS(=O)(=O)CCC(CO)c1cccc(Br)c1
InChIInChI=1S/C12H17BrO3S/c1-2-17(15,16)7-6-11(9-14)10-4-3-5-12(13)8-10/h3-5,8,11,14H,2,6-7,9H2,1H3
InChIKeyIUCKCDTYXRTLPD-UHFFFAOYSA-N
MW321.24 g/mol
LogP2.35
Rot. Bonds6

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

2-(3-bromophenyl)-4-ethylsulfonylbutan-1-ol (PubChem CID 79442851) has the molecular formula C12H17BrO3S and a molecular weight of 321.24 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4-ethylsulfonylbutan-1-ol.

Molecular Properties

Compound Name2-(3-bromophenyl)-4-ethylsulfonylbutan-1-ol
PubChem CID79442851
Molecular FormulaC12H17BrO3S
Molecular Weight321.24 g/mol
Exact Mass320.01
IUPAC Name2-(3-bromophenyl)-4-ethylsulfonylbutan-1-ol
SMILESCCS(=O)(=O)CCC(CO)c1cccc(Br)c1
InChIInChI=1S/C12H17BrO3S/c1-2-17(15,16)7-6-11(9-14)10-4-3-5-12(13)8-10/h3-5,8,11,14H,2,6-7,9H2,1H3
InChIKeyIUCKCDTYXRTLPD-UHFFFAOYSA-N
XLogP2.35
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromophenyl)-4-methylsulfonylbutan-1-ol
CID 79442931
1-bromo-3-(1-chloro-4-ethylsulfonylbutan-2-yl)benzene
CID 79433004
4-ethylsulfonyl-2-(3-fluorophenyl)butan-1-ol
CID 79431449
4-amino-2-(3-bromophenyl)butan-1-ol
CID 115045172
2-(3-bromophenyl)-N-propan-2-yl-4-propylsulfonylbutan-1-amine
CID 106730210
2-(3-bromophenyl)-N-ethyl-4-methylsulfonylbutan-1-amine
CID 79443653
2-(3-bromophenyl)-3-(4-methylphenyl)propan-1-ol
CID 79443372
2-(3-bromophenyl)-4-(trifluoromethylsulfanyl)butan-1-ol
CID 116627906
2-(3-bromophenyl)-3-(5-bromo-3-pyridinyl)propan-1-ol
CID 104813203
1-(3-bromophenyl)butan-1-ol
CID 18417756
2-(3-bromophenyl)-3-cyclopentylpropan-1-ol
CID 79443530
2-(3-bromophenyl)-2-phenylethanol
CID 118542656

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4-ethylsulfonylbutan-1-ol?
The IUPAC name of 2-(3-bromophenyl)-4-ethylsulfonylbutan-1-ol (CID 79442851) is 2-(3-bromophenyl)-4-ethylsulfonylbutan-1-ol.
What is the SMILES notation for 2-(3-bromophenyl)-4-ethylsulfonylbutan-1-ol?
The canonical SMILES for 2-(3-bromophenyl)-4-ethylsulfonylbutan-1-ol is CCS(=O)(=O)CCC(CO)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-4-ethylsulfonylbutan-1-ol?
The InChIKey is IUCKCDTYXRTLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO3S/c1-2-17(15,16)7-6-11(9-14)10-4-3-5-12(13)8-10/h3-5,8,11,14H,2,6-7,9H2,1H3.
What are the key properties of 2-(3-bromophenyl)-4-ethylsulfonylbutan-1-ol?
2-(3-bromophenyl)-4-ethylsulfonylbutan-1-ol has a molecular weight of 321.24 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-4-ethylsulfonylbutan-1-ol is sourced from PubChem (CID 79442851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).