4-[(4-chlorophenyl)methylsulfonyl]pentan-2-one

C12H15ClO3S — CID 114792708

IUPAC4-[(4-chlorophenyl)methylsulfonyl]pentan-2-one
SMILESCC(=O)CC(C)S(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClO3S/c1-9(14)7-10(2)17(15,16)8-11-3-5-12(13)6-4-11/h3-6,10H,7-8H2,1-2H3
InChIKeyOKYPBBIFBQXXIV-UHFFFAOYSA-N
MW274.77 g/mol
LogP2.62
Rot. Bonds5

About 4-[(4-chlorophenyl)methylsulfonyl]pentan-2-one

4-[(4-chlorophenyl)methylsulfonyl]pentan-2-one (PubChem CID 114792708) has the molecular formula C12H15ClO3S and a molecular weight of 274.77 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylsulfonyl]pentan-2-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylsulfonyl]pentan-2-one
PubChem CID114792708
Molecular FormulaC12H15ClO3S
Molecular Weight274.77 g/mol
Exact Mass274.04
IUPAC Name4-[(4-chlorophenyl)methylsulfonyl]pentan-2-one
SMILESCC(=O)CC(C)S(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClO3S/c1-9(14)7-10(2)17(15,16)8-11-3-5-12(13)6-4-11/h3-6,10H,7-8H2,1-2H3
InChIKeyOKYPBBIFBQXXIV-UHFFFAOYSA-N
XLogP2.62
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-chlorophenyl)methylsulfonyl]-N-ethylpentan-2-amine
CID 114792092
N-tert-butyl-2-[(4-chlorophenyl)methylsulfonyl]propanamide
CID 47162619
3-[(4-chlorophenyl)methylsulfonyl]-2-methylpropan-1-ol
CID 111469865
(4-chlorophenyl)methanesulfonic acid
CID 13354140
methyl 3-amino-2-[(4-chlorophenyl)methylsulfonyl]propanoate
CID 114242224
ethyl 2-[(4-chlorophenyl)methylsulfonyl]pentanoate
CID 114790065
4-bromo-4-(4-chlorophenyl)butan-2-one
CID 69177509
(4-chlorophenyl)-[4-(methylsulfonylmethyl)phenyl]methanone
CID 18779913
4-(4-chlorophenoxy)pentan-2-one
CID 64698945
N-[(1R)-1-(4-chlorophenyl)ethyl]-4-(methylsulfonylmethyl)benzamide
CID 8751478
2-[(4-chlorophenyl)methylsulfonylamino]-N-(1-phenylethyl)acetamide
CID 21156472
3-[(3-cyano-4-fluorophenyl)methylsulfonyl]butanoic acid
CID 107881372

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylsulfonyl]pentan-2-one?
The IUPAC name of 4-[(4-chlorophenyl)methylsulfonyl]pentan-2-one (CID 114792708) is 4-[(4-chlorophenyl)methylsulfonyl]pentan-2-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methylsulfonyl]pentan-2-one?
The canonical SMILES for 4-[(4-chlorophenyl)methylsulfonyl]pentan-2-one is CC(=O)CC(C)S(=O)(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methylsulfonyl]pentan-2-one?
The InChIKey is OKYPBBIFBQXXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3S/c1-9(14)7-10(2)17(15,16)8-11-3-5-12(13)6-4-11/h3-6,10H,7-8H2,1-2H3.
What are the key properties of 4-[(4-chlorophenyl)methylsulfonyl]pentan-2-one?
4-[(4-chlorophenyl)methylsulfonyl]pentan-2-one has a molecular weight of 274.77 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylsulfonyl]pentan-2-one is sourced from PubChem (CID 114792708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).