[5-bromo-2-[2-(2,4-dimethoxyphenyl)ethylsulfonyl]phenyl]methanol

C17H19BrO5S — CID 157270721

IUPAC[5-bromo-2-[2-(2,4-dimethoxyphenyl)ethylsulfonyl]phenyl]methanol
SMILESCOc1ccc(CCS(=O)(=O)c2ccc(Br)cc2CO)c(OC)c1
InChIInChI=1S/C17H19BrO5S/c1-22-15-5-3-12(16(10-15)23-2)7-8-24(20,21)17-6-4-14(18)9-13(17)11-19/h3-6,9-10,19H,7-8,11H2,1-2H3
InChIKeyLCXQLWPCAOVVSR-UHFFFAOYSA-N
MW415.31 g/mol
LogP2.97
Rot. Bonds7

About [5-bromo-2-[2-(2,4-dimethoxyphenyl)ethylsulfonyl]phenyl]methanol

[5-bromo-2-[2-(2,4-dimethoxyphenyl)ethylsulfonyl]phenyl]methanol (PubChem CID 157270721) has the molecular formula C17H19BrO5S and a molecular weight of 415.31 g/mol. Its IUPAC name is [5-bromo-2-[2-(2,4-dimethoxyphenyl)ethylsulfonyl]phenyl]methanol.

Molecular Properties

Compound Name[5-bromo-2-[2-(2,4-dimethoxyphenyl)ethylsulfonyl]phenyl]methanol
PubChem CID157270721
Molecular FormulaC17H19BrO5S
Molecular Weight415.31 g/mol
Exact Mass414.01
IUPAC Name[5-bromo-2-[2-(2,4-dimethoxyphenyl)ethylsulfonyl]phenyl]methanol
SMILESCOc1ccc(CCS(=O)(=O)c2ccc(Br)cc2CO)c(OC)c1
InChIInChI=1S/C17H19BrO5S/c1-22-15-5-3-12(16(10-15)23-2)7-8-24(20,21)17-6-4-14(18)9-13(17)11-19/h3-6,9-10,19H,7-8,11H2,1-2H3
InChIKeyLCXQLWPCAOVVSR-UHFFFAOYSA-N
XLogP2.97
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.31
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,4-dimethoxyphenyl)propane-1-sulfonamide
CID 175051954
2-(4-bromo-2-methoxyphenyl)ethanol
CID 66580015
4-bromo-2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 30329505
2-(hydroxymethyl)-4-methoxybenzenesulfonamide
CID 67168933
4-bromo-1-(3-ethylsulfonylpropyl)-2-methoxybenzene
CID 75503099
5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-methoxyaniline
CID 61061133
N-[2-(2,4-dimethoxyphenyl)ethyl]-2-hydroxyacetamide
CID 94687467
2-(4-bromophenoxy)ethyl 2-(2,4-dimethoxyphenyl)acetate
CID 55368218
N-[(5-bromo-2-methoxyphenyl)methyl]-2,5-dimethoxy-N-methylbenzenesulfonamide
CID 32941824
2,5-dibromo-N-[(2,4-dimethoxyphenyl)methyl]aniline
CID 43736641
2-(2,4-dimethoxyphenyl)ethanesulfinic acid
CID 68550384
N-[2-(2,4-dimethoxyphenyl)ethyl]-N-methylpropan-2-amine
CID 117044148

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-[2-(2,4-dimethoxyphenyl)ethylsulfonyl]phenyl]methanol?
The IUPAC name of [5-bromo-2-[2-(2,4-dimethoxyphenyl)ethylsulfonyl]phenyl]methanol (CID 157270721) is [5-bromo-2-[2-(2,4-dimethoxyphenyl)ethylsulfonyl]phenyl]methanol.
What is the SMILES notation for [5-bromo-2-[2-(2,4-dimethoxyphenyl)ethylsulfonyl]phenyl]methanol?
The canonical SMILES for [5-bromo-2-[2-(2,4-dimethoxyphenyl)ethylsulfonyl]phenyl]methanol is COc1ccc(CCS(=O)(=O)c2ccc(Br)cc2CO)c(OC)c1.
What is the InChIKey of [5-bromo-2-[2-(2,4-dimethoxyphenyl)ethylsulfonyl]phenyl]methanol?
The InChIKey is LCXQLWPCAOVVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO5S/c1-22-15-5-3-12(16(10-15)23-2)7-8-24(20,21)17-6-4-14(18)9-13(17)11-19/h3-6,9-10,19H,7-8,11H2,1-2H3.
What are the key properties of [5-bromo-2-[2-(2,4-dimethoxyphenyl)ethylsulfonyl]phenyl]methanol?
[5-bromo-2-[2-(2,4-dimethoxyphenyl)ethylsulfonyl]phenyl]methanol has a molecular weight of 415.31 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-[2-(2,4-dimethoxyphenyl)ethylsulfonyl]phenyl]methanol is sourced from PubChem (CID 157270721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).