2-[(3-bromophenyl)methyl]-4-tert-butylsulfonylbutan-1-ol

C15H23BrO3S — CID 106734381

IUPAC2-[(3-bromophenyl)methyl]-4-tert-butylsulfonylbutan-1-ol
SMILESCC(C)(C)S(=O)(=O)CCC(CO)Cc1cccc(Br)c1
InChIInChI=1S/C15H23BrO3S/c1-15(2,3)20(18,19)8-7-13(11-17)9-12-5-4-6-14(16)10-12/h4-6,10,13,17H,7-9,11H2,1-3H3
InChIKeyISEODVKLYGJBHN-UHFFFAOYSA-N
MW363.32 g/mol
LogP3.20
Rot. Bonds6

About 2-[(3-bromophenyl)methyl]-4-tert-butylsulfonylbutan-1-ol

2-[(3-bromophenyl)methyl]-4-tert-butylsulfonylbutan-1-ol (PubChem CID 106734381) has the molecular formula C15H23BrO3S and a molecular weight of 363.32 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-4-tert-butylsulfonylbutan-1-ol.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-4-tert-butylsulfonylbutan-1-ol
PubChem CID106734381
Molecular FormulaC15H23BrO3S
Molecular Weight363.32 g/mol
Exact Mass362.06
IUPAC Name2-[(3-bromophenyl)methyl]-4-tert-butylsulfonylbutan-1-ol
SMILESCC(C)(C)S(=O)(=O)CCC(CO)Cc1cccc(Br)c1
InChIInChI=1S/C15H23BrO3S/c1-15(2,3)20(18,19)8-7-13(11-17)9-12-5-4-6-14(16)10-12/h4-6,10,13,17H,7-9,11H2,1-3H3
InChIKeyISEODVKLYGJBHN-UHFFFAOYSA-N
XLogP3.20
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromophenyl)methyl]-4-tert-butylsulfonyl-N-methylbutan-1-amine
CID 106729740
4-tert-butylsulfonyl-2-[(3-chlorophenyl)methyl]butan-1-ol
CID 106734378
2-[(3-bromophenyl)methyl]-5,5-dimethylhexan-1-ol
CID 66060363
2-[(3-bromophenyl)methyl]-6-methylheptan-1-ol
CID 83168879
1-[2-(bromomethyl)-4-tert-butylsulfonylbutyl]-3-methoxybenzene
CID 106734632
2-[(3-bromophenyl)methyl]-4-ethoxybutan-1-ol
CID 66058870
2-[(3-bromophenyl)methyl]-4-ethylhexan-1-ol
CID 82934582
4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-ol
CID 66060565
2-(aminomethyl)-3-(3-bromophenyl)propan-1-ol;hydrochloride
CID 86811592
2-[(3-bromophenyl)methyl]-4-(2-methoxyethoxy)butan-1-ol
CID 66058450
4-tert-butylsulfonyl-2-[(3-fluorophenyl)methyl]-N-methylbutan-1-amine
CID 106729730
[4-tert-butylsulfonyl-2-(chloromethyl)butyl]benzene
CID 106734484

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-4-tert-butylsulfonylbutan-1-ol?
The IUPAC name of 2-[(3-bromophenyl)methyl]-4-tert-butylsulfonylbutan-1-ol (CID 106734381) is 2-[(3-bromophenyl)methyl]-4-tert-butylsulfonylbutan-1-ol.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-4-tert-butylsulfonylbutan-1-ol?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-4-tert-butylsulfonylbutan-1-ol is CC(C)(C)S(=O)(=O)CCC(CO)Cc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-4-tert-butylsulfonylbutan-1-ol?
The InChIKey is ISEODVKLYGJBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrO3S/c1-15(2,3)20(18,19)8-7-13(11-17)9-12-5-4-6-14(16)10-12/h4-6,10,13,17H,7-9,11H2,1-3H3.
What are the key properties of 2-[(3-bromophenyl)methyl]-4-tert-butylsulfonylbutan-1-ol?
2-[(3-bromophenyl)methyl]-4-tert-butylsulfonylbutan-1-ol has a molecular weight of 363.32 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-4-tert-butylsulfonylbutan-1-ol is sourced from PubChem (CID 106734381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).