2-[(2-bromophenyl)methyl]-5-ethylsulfonylpentan-1-ol

C14H21BrO3S — CID 66039051

IUPAC2-[(2-bromophenyl)methyl]-5-ethylsulfonylpentan-1-ol
SMILESCCS(=O)(=O)CCCC(CO)Cc1ccccc1Br
InChIInChI=1S/C14H21BrO3S/c1-2-19(17,18)9-5-6-12(11-16)10-13-7-3-4-8-14(13)15/h3-4,7-8,12,16H,2,5-6,9-11H2,1H3
InChIKeyGNKXMROBUNWRQF-UHFFFAOYSA-N
MW349.29 g/mol
LogP2.82
Rot. Bonds8

About 2-[(2-bromophenyl)methyl]-5-ethylsulfonylpentan-1-ol

2-[(2-bromophenyl)methyl]-5-ethylsulfonylpentan-1-ol (PubChem CID 66039051) has the molecular formula C14H21BrO3S and a molecular weight of 349.29 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl]-5-ethylsulfonylpentan-1-ol.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl]-5-ethylsulfonylpentan-1-ol
PubChem CID66039051
Molecular FormulaC14H21BrO3S
Molecular Weight349.29 g/mol
Exact Mass348.04
IUPAC Name2-[(2-bromophenyl)methyl]-5-ethylsulfonylpentan-1-ol
SMILESCCS(=O)(=O)CCCC(CO)Cc1ccccc1Br
InChIInChI=1S/C14H21BrO3S/c1-2-19(17,18)9-5-6-12(11-16)10-13-7-3-4-8-14(13)15/h3-4,7-8,12,16H,2,5-6,9-11H2,1H3
InChIKeyGNKXMROBUNWRQF-UHFFFAOYSA-N
XLogP2.82
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromophenyl)methyl]-5-ethylsulfonylpentan-1-ol
CID 66058632
2-[(2-bromophenyl)methyl]-5-methylsulfonylpentan-1-amine
CID 63195597
2-[(2-bromophenyl)methyl]-N-ethyl-4-ethylsulfonylbutan-1-amine
CID 62515117
2-[(2-chlorophenyl)methyl]-5-methylsulfonylpentan-1-ol
CID 66058467
5-ethylsulfonyl-2-[(2-methylphenyl)methyl]pentan-1-amine
CID 65096858
1-[2-(bromomethyl)-5-ethylsulfonylpentyl]-2-methoxybenzene
CID 66041761
2-[(2-bromophenyl)methyl]-4-phenylsulfanylbutan-1-ol
CID 79223637
2-[(2-methoxyphenyl)methyl]-4-propylsulfonylbutan-1-ol
CID 106734391
N-ethyl-5-ethylsulfonyl-2-[(2-fluorophenyl)methyl]pentan-1-amine
CID 65097228
1-bromo-2-(nonylsulfonylmethyl)benzene
CID 167684475
2-[(2-bromophenyl)methyl]-3-(4-iodophenyl)propan-1-ol
CID 66040471
1-(3-bromo-2-pyridinyl)-4-ethylsulfonylbutan-1-ol
CID 113398312

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl]-5-ethylsulfonylpentan-1-ol?
The IUPAC name of 2-[(2-bromophenyl)methyl]-5-ethylsulfonylpentan-1-ol (CID 66039051) is 2-[(2-bromophenyl)methyl]-5-ethylsulfonylpentan-1-ol.
What is the SMILES notation for 2-[(2-bromophenyl)methyl]-5-ethylsulfonylpentan-1-ol?
The canonical SMILES for 2-[(2-bromophenyl)methyl]-5-ethylsulfonylpentan-1-ol is CCS(=O)(=O)CCCC(CO)Cc1ccccc1Br.
What is the InChIKey of 2-[(2-bromophenyl)methyl]-5-ethylsulfonylpentan-1-ol?
The InChIKey is GNKXMROBUNWRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO3S/c1-2-19(17,18)9-5-6-12(11-16)10-13-7-3-4-8-14(13)15/h3-4,7-8,12,16H,2,5-6,9-11H2,1H3.
What are the key properties of 2-[(2-bromophenyl)methyl]-5-ethylsulfonylpentan-1-ol?
2-[(2-bromophenyl)methyl]-5-ethylsulfonylpentan-1-ol has a molecular weight of 349.29 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl]-5-ethylsulfonylpentan-1-ol is sourced from PubChem (CID 66039051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).