1-(4-chlorophenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanone

C13H15ClO4S — CID 106497088

IUPAC1-(4-chlorophenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanone
SMILESO=C(CS(=O)(=O)CC1CCCO1)c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClO4S/c14-11-5-3-10(4-6-11)13(15)9-19(16,17)8-12-2-1-7-18-12/h3-6,12H,1-2,7-9H2
InChIKeyAYVYWULUFYQTPF-UHFFFAOYSA-N
MW302.78 g/mol
LogP2.12
Rot. Bonds5

About 1-(4-chlorophenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanone

1-(4-chlorophenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanone (PubChem CID 106497088) has the molecular formula C13H15ClO4S and a molecular weight of 302.78 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanone
PubChem CID106497088
Molecular FormulaC13H15ClO4S
Molecular Weight302.78 g/mol
Exact Mass302.04
IUPAC Name1-(4-chlorophenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanone
SMILESO=C(CS(=O)(=O)CC1CCCO1)c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClO4S/c14-11-5-3-10(4-6-11)13(15)9-19(16,17)8-12-2-1-7-18-12/h3-6,12H,1-2,7-9H2
InChIKeyAYVYWULUFYQTPF-UHFFFAOYSA-N
XLogP2.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromophenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanone
CID 106497076
2-(oxolan-2-ylmethylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanone
CID 106497039
[(2R)-oxolan-2-yl]methyl 4-chlorobenzenesulfonate
CID 40895496
1-[2-(oxolan-2-ylmethylsulfonyl)acetyl]piperidin-4-one
CID 113356585
4-chloro-N-[2-(dimethylamino)ethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 95282674
4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 767831
N-[2-(aminomethyl)phenyl]-2-(oxolan-2-ylmethylsulfonyl)acetamide
CID 106497396
N-[(4-chlorophenyl)methyl]-2-[[(2S)-oxolan-2-yl]methylsulfamoyl]acetamide
CID 95154808
1-(4-chlorophenyl)-2-(2-methylpropylsulfonyl)ethanone
CID 64642371
2-fluoro-4-(oxolan-2-ylmethylsulfonylmethyl)benzoic acid
CID 106699009
3-fluoro-4-(oxolan-2-ylmethylsulfonyl)benzoic acid
CID 79186943
2-(4-chloro-N-methylsulfonylanilino)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 976928

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanone (CID 106497088) is 1-(4-chlorophenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanone is O=C(CS(=O)(=O)CC1CCCO1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanone?
The InChIKey is AYVYWULUFYQTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO4S/c14-11-5-3-10(4-6-11)13(15)9-19(16,17)8-12-2-1-7-18-12/h3-6,12H,1-2,7-9H2.
What are the key properties of 1-(4-chlorophenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanone?
1-(4-chlorophenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanone has a molecular weight of 302.78 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanone is sourced from PubChem (CID 106497088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).