[3,5-dibromo-4-(3-methylsulfonylcyclohexyl)oxyphenyl]methanol

C14H18Br2O4S — CID 107738776

IUPAC[3,5-dibromo-4-(3-methylsulfonylcyclohexyl)oxyphenyl]methanol
SMILESCS(=O)(=O)C1CCCC(Oc2c(Br)cc(CO)cc2Br)C1
InChIInChI=1S/C14H18Br2O4S/c1-21(18,19)11-4-2-3-10(7-11)20-14-12(15)5-9(8-17)6-13(14)16/h5-6,10-11,17H,2-4,7-8H2,1H3
InChIKeyWQUVIRCZVQNXKX-UHFFFAOYSA-N
MW442.17 g/mol
LogP3.44
Rot. Bonds4

About [3,5-dibromo-4-(3-methylsulfonylcyclohexyl)oxyphenyl]methanol

[3,5-dibromo-4-(3-methylsulfonylcyclohexyl)oxyphenyl]methanol (PubChem CID 107738776) has the molecular formula C14H18Br2O4S and a molecular weight of 442.17 g/mol. Its IUPAC name is [3,5-dibromo-4-(3-methylsulfonylcyclohexyl)oxyphenyl]methanol.

Molecular Properties

Compound Name[3,5-dibromo-4-(3-methylsulfonylcyclohexyl)oxyphenyl]methanol
PubChem CID107738776
Molecular FormulaC14H18Br2O4S
Molecular Weight442.17 g/mol
Exact Mass439.93
IUPAC Name[3,5-dibromo-4-(3-methylsulfonylcyclohexyl)oxyphenyl]methanol
SMILESCS(=O)(=O)C1CCCC(Oc2c(Br)cc(CO)cc2Br)C1
InChIInChI=1S/C14H18Br2O4S/c1-21(18,19)11-4-2-3-10(7-11)20-14-12(15)5-9(8-17)6-13(14)16/h5-6,10-11,17H,2-4,7-8H2,1H3
InChIKeyWQUVIRCZVQNXKX-UHFFFAOYSA-N
XLogP3.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.17
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-bromo-3-fluoro-5-(3-methylsulfonylcyclohexyl)oxybenzene
CID 81332358
[3-chloro-2-(3-methylsulfonylcyclohexyl)oxyphenyl]methanamine
CID 115951963
5-fluoro-2-(3-methylsulfonylcyclohexyl)oxybenzoic acid
CID 115297907
(1S)-1-[4-bromo-2-(3-methylsulfonylcyclohexyl)oxyphenyl]ethanamine
CID 102946952
[3-bromo-5-methoxy-4-(oxan-4-yloxy)phenyl]methanol
CID 63936239
1-[3-fluoro-4-(3-methylsulfonylcyclohexyl)oxyphenyl]-N-methylmethanamine
CID 107686626
(3-bromo-4-cyclopentyloxyphenyl)methanol
CID 63051302
[3,5-dibromo-4-(cyclobutylmethoxy)phenyl]methanol
CID 107738957
(3-bromo-4-cyclohex-2-en-1-yloxy-5-methoxyphenyl)methanol
CID 114620145
5-amino-2-(3-methylsulfonylcyclohexyl)oxybenzamide
CID 106956107
N-[(3,5-dibromo-4-cyclopentyloxyphenyl)methyl]cyclopropanamine
CID 107743553
[4-[[(3-methylsulfonylcyclohexyl)amino]methyl]phenyl]methanol
CID 107230919

Frequently Asked Questions

What is the IUPAC name of [3,5-dibromo-4-(3-methylsulfonylcyclohexyl)oxyphenyl]methanol?
The IUPAC name of [3,5-dibromo-4-(3-methylsulfonylcyclohexyl)oxyphenyl]methanol (CID 107738776) is [3,5-dibromo-4-(3-methylsulfonylcyclohexyl)oxyphenyl]methanol.
What is the SMILES notation for [3,5-dibromo-4-(3-methylsulfonylcyclohexyl)oxyphenyl]methanol?
The canonical SMILES for [3,5-dibromo-4-(3-methylsulfonylcyclohexyl)oxyphenyl]methanol is CS(=O)(=O)C1CCCC(Oc2c(Br)cc(CO)cc2Br)C1.
What is the InChIKey of [3,5-dibromo-4-(3-methylsulfonylcyclohexyl)oxyphenyl]methanol?
The InChIKey is WQUVIRCZVQNXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Br2O4S/c1-21(18,19)11-4-2-3-10(7-11)20-14-12(15)5-9(8-17)6-13(14)16/h5-6,10-11,17H,2-4,7-8H2,1H3.
What are the key properties of [3,5-dibromo-4-(3-methylsulfonylcyclohexyl)oxyphenyl]methanol?
[3,5-dibromo-4-(3-methylsulfonylcyclohexyl)oxyphenyl]methanol has a molecular weight of 442.17 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dibromo-4-(3-methylsulfonylcyclohexyl)oxyphenyl]methanol is sourced from PubChem (CID 107738776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).