3-[(4-chlorophenyl)methylsulfonyl]-2-methylpropan-1-ol

C11H15ClO3S — CID 111469865

IUPAC3-[(4-chlorophenyl)methylsulfonyl]-2-methylpropan-1-ol
SMILESCC(CO)CS(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C11H15ClO3S/c1-9(6-13)7-16(14,15)8-10-2-4-11(12)5-3-10/h2-5,9,13H,6-8H2,1H3
InChIKeyCTDLBMQRVBWZQA-UHFFFAOYSA-N
MW262.76 g/mol
LogP1.88
Rot. Bonds5

About 3-[(4-chlorophenyl)methylsulfonyl]-2-methylpropan-1-ol

3-[(4-chlorophenyl)methylsulfonyl]-2-methylpropan-1-ol (PubChem CID 111469865) has the molecular formula C11H15ClO3S and a molecular weight of 262.76 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfonyl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfonyl]-2-methylpropan-1-ol
PubChem CID111469865
Molecular FormulaC11H15ClO3S
Molecular Weight262.76 g/mol
Exact Mass262.04
IUPAC Name3-[(4-chlorophenyl)methylsulfonyl]-2-methylpropan-1-ol
SMILESCC(CO)CS(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C11H15ClO3S/c1-9(6-13)7-16(14,15)8-10-2-4-11(12)5-3-10/h2-5,9,13H,6-8H2,1H3
InChIKeyCTDLBMQRVBWZQA-UHFFFAOYSA-N
XLogP1.88
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.76
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfonyl]-2-methylpropan-1-ol
CID 111469816
1-(4-chlorophenyl)-4-[[4-(4-chlorophenyl)phenyl]methylsulfonylmethyl]benzene
CID 141025901
1-[(4-chlorophenyl)methylsulfonyl]-N-ethyl-3-methylbutan-2-amine
CID 114792033
2-[(4-chlorophenyl)methylsulfonyl]-1-(2-fluorophenyl)ethanol
CID 110905426
2-[(4-chlorophenyl)methylsulfonyl]-1-(4-fluorophenyl)ethanol
CID 47561636
(4-chlorophenyl)methanesulfonic acid
CID 13354140
3-[(3-hydroxy-2-methylpropyl)sulfonylmethyl]benzonitrile
CID 111469891
4-[(4-chlorophenyl)methylsulfonyl]pentan-2-one
CID 114792708
3-[(4-chlorophenyl)methylsulfonyl]-2-phenylpropan-1-amine
CID 114792851
methyl 3-[(4-chlorophenyl)methylsulfonyl]-2,2-dimethylpropanoate
CID 114790044
1-(2-benzylsulfonyl-1-chloroethyl)-4-chlorobenzene
CID 86105400
(2R)-1-[(4-chlorophenyl)methylsulfonyl]-3-[(4-methoxyphenyl)methoxy]propan-2-ol
CID 6977014

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfonyl]-2-methylpropan-1-ol?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfonyl]-2-methylpropan-1-ol (CID 111469865) is 3-[(4-chlorophenyl)methylsulfonyl]-2-methylpropan-1-ol.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfonyl]-2-methylpropan-1-ol?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfonyl]-2-methylpropan-1-ol is CC(CO)CS(=O)(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfonyl]-2-methylpropan-1-ol?
The InChIKey is CTDLBMQRVBWZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO3S/c1-9(6-13)7-16(14,15)8-10-2-4-11(12)5-3-10/h2-5,9,13H,6-8H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)methylsulfonyl]-2-methylpropan-1-ol?
3-[(4-chlorophenyl)methylsulfonyl]-2-methylpropan-1-ol has a molecular weight of 262.76 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfonyl]-2-methylpropan-1-ol is sourced from PubChem (CID 111469865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).