1-(5-chloro-2-methoxyphenyl)-4-methylsulfonylbutan-1-ol

C12H17ClO4S — CID 115780241

IUPAC1-(5-chloro-2-methoxyphenyl)-4-methylsulfonylbutan-1-ol
SMILESCOc1ccc(Cl)cc1C(O)CCCS(C)(=O)=O
InChIInChI=1S/C12H17ClO4S/c1-17-12-6-5-9(13)8-10(12)11(14)4-3-7-18(2,15)16/h5-6,8,11,14H,3-4,7H2,1-2H3
InChIKeyGJOXERFMFXLIRP-UHFFFAOYSA-N
MW292.78 g/mol
LogP2.21
Rot. Bonds6

About 1-(5-chloro-2-methoxyphenyl)-4-methylsulfonylbutan-1-ol

1-(5-chloro-2-methoxyphenyl)-4-methylsulfonylbutan-1-ol (PubChem CID 115780241) has the molecular formula C12H17ClO4S and a molecular weight of 292.78 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-4-methylsulfonylbutan-1-ol.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-4-methylsulfonylbutan-1-ol
PubChem CID115780241
Molecular FormulaC12H17ClO4S
Molecular Weight292.78 g/mol
Exact Mass292.05
IUPAC Name1-(5-chloro-2-methoxyphenyl)-4-methylsulfonylbutan-1-ol
SMILESCOc1ccc(Cl)cc1C(O)CCCS(C)(=O)=O
InChIInChI=1S/C12H17ClO4S/c1-17-12-6-5-9(13)8-10(12)11(14)4-3-7-18(2,15)16/h5-6,8,11,14H,3-4,7H2,1-2H3
InChIKeyGJOXERFMFXLIRP-UHFFFAOYSA-N
XLogP2.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.78
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(5-chloro-2-methoxyphenyl)-4-methylsulfonylbutan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-chloro-2-methoxyphenyl)-3-methylsulfonylpropan-1-ol
CID 115790708
1-(5-bromo-2-methoxyphenyl)-4-methylsulfonylbutan-1-ol
CID 65145489
1-(4-chloro-2-fluorophenyl)-4-methylsulfonylbutan-1-ol
CID 63192126
1-(5-bromo-2-methoxyphenyl)-4-ethylsulfonylbutan-1-ol
CID 65145596
4-methylsulfonyl-1-(2,3,4-trimethoxyphenyl)butan-1-ol
CID 65148516
(1S)-1-(5-chloro-2-methoxyphenyl)but-3-en-1-ol
CID 97293631
4-chloro-2-(1-chloro-2-methylsulfonylethyl)-1-methoxybenzene
CID 104546377
3-methylsulfonyl-1-(2,4,5-trimethoxyphenyl)propan-1-ol
CID 65148029
4-ethylsulfonyl-1-(2-methoxyphenyl)butan-1-ol
CID 65097851
2-(4-bromophenyl)-1-(5-chloro-2-methoxyphenyl)ethanol
CID 62790115
3-[butyl(ethyl)amino]-1-(5-chloro-2-methoxyphenyl)propan-1-ol
CID 82073915
2-(4-bromo-2-chlorophenyl)-1-(5-chloro-2-methoxyphenyl)ethanol
CID 115833919

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-4-methylsulfonylbutan-1-ol?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-4-methylsulfonylbutan-1-ol (CID 115780241) is 1-(5-chloro-2-methoxyphenyl)-4-methylsulfonylbutan-1-ol.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-4-methylsulfonylbutan-1-ol?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-4-methylsulfonylbutan-1-ol is COc1ccc(Cl)cc1C(O)CCCS(C)(=O)=O.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-4-methylsulfonylbutan-1-ol?
The InChIKey is GJOXERFMFXLIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO4S/c1-17-12-6-5-9(13)8-10(12)11(14)4-3-7-18(2,15)16/h5-6,8,11,14H,3-4,7H2,1-2H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-4-methylsulfonylbutan-1-ol?
1-(5-chloro-2-methoxyphenyl)-4-methylsulfonylbutan-1-ol has a molecular weight of 292.78 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-4-methylsulfonylbutan-1-ol is sourced from PubChem (CID 115780241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).