1-(3-chlorophenyl)sulfonyl-3-methylpentan-2-ol

C12H17ClO3S — CID 106585027

IUPAC1-(3-chlorophenyl)sulfonyl-3-methylpentan-2-ol
SMILESCCC(C)C(O)CS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H17ClO3S/c1-3-9(2)12(14)8-17(15,16)11-6-4-5-10(13)7-11/h4-7,9,12,14H,3,8H2,1-2H3
InChIKeyDQZAIDIMIVOJHS-UHFFFAOYSA-N
MW276.78 g/mol
LogP2.52
Rot. Bonds5

About 1-(3-chlorophenyl)sulfonyl-3-methylpentan-2-ol

1-(3-chlorophenyl)sulfonyl-3-methylpentan-2-ol (PubChem CID 106585027) has the molecular formula C12H17ClO3S and a molecular weight of 276.78 g/mol. Its IUPAC name is 1-(3-chlorophenyl)sulfonyl-3-methylpentan-2-ol.

Molecular Properties

Compound Name1-(3-chlorophenyl)sulfonyl-3-methylpentan-2-ol
PubChem CID106585027
Molecular FormulaC12H17ClO3S
Molecular Weight276.78 g/mol
Exact Mass276.06
IUPAC Name1-(3-chlorophenyl)sulfonyl-3-methylpentan-2-ol
SMILESCCC(C)C(O)CS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H17ClO3S/c1-3-9(2)12(14)8-17(15,16)11-6-4-5-10(13)7-11/h4-7,9,12,14H,3,8H2,1-2H3
InChIKeyDQZAIDIMIVOJHS-UHFFFAOYSA-N
XLogP2.52
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.78
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chlorophenyl)sulfonyl-1-cyclopropylethanol
CID 106585025
3-chloro-N-[(3S,4S)-5-hydroxy-3-methylnonan-4-yl]benzenesulfonamide
CID 21078493
2-[(3-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 43084241
1-(4-chlorophenyl)sulfonyl-3-methylbutan-2-ol
CID 106584897
1-(3-chlorophenyl)sulfonyl-N-ethylpentan-2-amine
CID 64675422
(3-chlorophenyl)sulfonylmethyl acetate
CID 151338896
3-chloro-N-[(4S,5S)-3-ethyl-3-hydroxy-5-methylheptan-4-yl]benzenesulfonamide
CID 68547034
2-(3-chlorophenyl)sulfonyl-1-phenylethanamine
CID 64675228
2-(3-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)ethanamine
CID 64674038
1-chloro-3-(1-chloroethylsulfonyl)benzene
CID 173357719
(3-chlorophenyl)-ethyl-imino-oxo-λ6-sulfane
CID 134690739
propyl 3-chlorobenzenesulfonate
CID 71397620

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)sulfonyl-3-methylpentan-2-ol?
The IUPAC name of 1-(3-chlorophenyl)sulfonyl-3-methylpentan-2-ol (CID 106585027) is 1-(3-chlorophenyl)sulfonyl-3-methylpentan-2-ol.
What is the SMILES notation for 1-(3-chlorophenyl)sulfonyl-3-methylpentan-2-ol?
The canonical SMILES for 1-(3-chlorophenyl)sulfonyl-3-methylpentan-2-ol is CCC(C)C(O)CS(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)sulfonyl-3-methylpentan-2-ol?
The InChIKey is DQZAIDIMIVOJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO3S/c1-3-9(2)12(14)8-17(15,16)11-6-4-5-10(13)7-11/h4-7,9,12,14H,3,8H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)sulfonyl-3-methylpentan-2-ol?
1-(3-chlorophenyl)sulfonyl-3-methylpentan-2-ol has a molecular weight of 276.78 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)sulfonyl-3-methylpentan-2-ol is sourced from PubChem (CID 106585027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).