1-(4-chloro-3-methylphenyl)-4-methylsulfonylbutan-1-ol

C12H17ClO3S — CID 115780257

IUPAC1-(4-chloro-3-methylphenyl)-4-methylsulfonylbutan-1-ol
SMILESCc1cc(C(O)CCCS(C)(=O)=O)ccc1Cl
InChIInChI=1S/C12H17ClO3S/c1-9-8-10(5-6-11(9)13)12(14)4-3-7-17(2,15)16/h5-6,8,12,14H,3-4,7H2,1-2H3
InChIKeyBYSNDXGSLUBOQO-UHFFFAOYSA-N
MW276.79 g/mol
LogP2.51
Rot. Bonds5

About 1-(4-chloro-3-methylphenyl)-4-methylsulfonylbutan-1-ol

1-(4-chloro-3-methylphenyl)-4-methylsulfonylbutan-1-ol (PubChem CID 115780257) has the molecular formula C12H17ClO3S and a molecular weight of 276.79 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenyl)-4-methylsulfonylbutan-1-ol.

Molecular Properties

Compound Name1-(4-chloro-3-methylphenyl)-4-methylsulfonylbutan-1-ol
PubChem CID115780257
Molecular FormulaC12H17ClO3S
Molecular Weight276.79 g/mol
Exact Mass276.06
IUPAC Name1-(4-chloro-3-methylphenyl)-4-methylsulfonylbutan-1-ol
SMILESCc1cc(C(O)CCCS(C)(=O)=O)ccc1Cl
InChIInChI=1S/C12H17ClO3S/c1-9-8-10(5-6-11(9)13)12(14)4-3-7-17(2,15)16/h5-6,8,12,14H,3-4,7H2,1-2H3
InChIKeyBYSNDXGSLUBOQO-UHFFFAOYSA-N
XLogP2.51
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.79
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dimethylphenyl)-4-methylsulfonylbutan-1-ol
CID 65148500
1-(4-bromo-3-chlorophenyl)-4-methylsulfonylbutan-1-ol
CID 115780172
1-(3-bromo-4-methylphenyl)-4-methylsulfonylbutan-1-ol
CID 115780268
1-(3,4-dimethylphenyl)-3-methylsulfonylpropan-1-ol
CID 65148550
1-(4-chloro-3-methylphenyl)hexan-1-ol
CID 115784456
4-methylsulfonyl-1-(4-propan-2-ylphenyl)butan-1-ol
CID 55160995
1-(4-chloro-3-methylphenyl)nonan-1-ol
CID 115784046
1-(5-bromo-2-chlorophenyl)-4-methylsulfonylbutan-1-ol
CID 115780199
1-(4-chloro-3-methylphenyl)hex-5-en-1-ol
CID 115804467
(1S)-2-amino-1-(4-chloro-3-methylphenyl)ethanol
CID 95944344
1-(4-chloro-3-methylphenyl)but-3-en-1-ol
CID 2757692
1-(4-chloro-3-methylphenyl)-3-(diethylamino)propan-1-ol
CID 82074586

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylphenyl)-4-methylsulfonylbutan-1-ol?
The IUPAC name of 1-(4-chloro-3-methylphenyl)-4-methylsulfonylbutan-1-ol (CID 115780257) is 1-(4-chloro-3-methylphenyl)-4-methylsulfonylbutan-1-ol.
What is the SMILES notation for 1-(4-chloro-3-methylphenyl)-4-methylsulfonylbutan-1-ol?
The canonical SMILES for 1-(4-chloro-3-methylphenyl)-4-methylsulfonylbutan-1-ol is Cc1cc(C(O)CCCS(C)(=O)=O)ccc1Cl.
What is the InChIKey of 1-(4-chloro-3-methylphenyl)-4-methylsulfonylbutan-1-ol?
The InChIKey is BYSNDXGSLUBOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO3S/c1-9-8-10(5-6-11(9)13)12(14)4-3-7-17(2,15)16/h5-6,8,12,14H,3-4,7H2,1-2H3.
What are the key properties of 1-(4-chloro-3-methylphenyl)-4-methylsulfonylbutan-1-ol?
1-(4-chloro-3-methylphenyl)-4-methylsulfonylbutan-1-ol has a molecular weight of 276.79 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylphenyl)-4-methylsulfonylbutan-1-ol is sourced from PubChem (CID 115780257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).