1-(2-chlorophenyl)sulfonylpropyl benzoate

C16H15ClO4S — CID 174700729

IUPAC1-(2-chlorophenyl)sulfonylpropyl benzoate
SMILESCCC(OC(=O)c1ccccc1)S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C16H15ClO4S/c1-2-15(21-16(18)12-8-4-3-5-9-12)22(19,20)14-11-7-6-10-13(14)17/h3-11,15H,2H2,1H3
InChIKeyWJHPTYYXUMWHBU-UHFFFAOYSA-N
MW338.81 g/mol
LogP3.71
Rot. Bonds5

About 1-(2-chlorophenyl)sulfonylpropyl benzoate

1-(2-chlorophenyl)sulfonylpropyl benzoate (PubChem CID 174700729) has the molecular formula C16H15ClO4S and a molecular weight of 338.81 g/mol. Its IUPAC name is 1-(2-chlorophenyl)sulfonylpropyl benzoate.

Molecular Properties

Compound Name1-(2-chlorophenyl)sulfonylpropyl benzoate
PubChem CID174700729
Molecular FormulaC16H15ClO4S
Molecular Weight338.81 g/mol
Exact Mass338.04
IUPAC Name1-(2-chlorophenyl)sulfonylpropyl benzoate
SMILESCCC(OC(=O)c1ccccc1)S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C16H15ClO4S/c1-2-15(21-16(18)12-8-4-3-5-9-12)22(19,20)14-11-7-6-10-13(14)17/h3-11,15H,2H2,1H3
InChIKeyWJHPTYYXUMWHBU-UHFFFAOYSA-N
XLogP3.71
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.81
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,1,1-trichloropropan-2-yl benzoate
CID 569862
[3-(1-benzoyloxyethyl)-3-methylhexan-2-yl] benzoate
CID 154100182
1-aminopropyl benzoate;copper
CID 70588917
2-(2-chlorophenyl)sulfonylbutan-1-amine
CID 64699189
(5-benzoyloxy-4-propan-2-ylheptan-3-yl) benzoate
CID 126566908
(1-oxo-1-phenylbutan-2-yl) benzoate
CID 102496399
[(2S)-pentan-2-yl] benzoate
CID 101019298
1,2-dihydroxybutyl benzoate
CID 140652937
(3-benzoyloxy-3,4-dimethylhexan-2-yl) benzoate
CID 23126004
2-(2-chlorophenyl)sulfonyl-1-(4-fluorophenyl)propan-1-one
CID 64641558
[(3S,4S)-4-hydroxyhexan-3-yl] benzoate
CID 101228669
(3,4-dibenzoyloxy-3-methylpentan-2-yl) benzoate
CID 21302045

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)sulfonylpropyl benzoate?
The IUPAC name of 1-(2-chlorophenyl)sulfonylpropyl benzoate (CID 174700729) is 1-(2-chlorophenyl)sulfonylpropyl benzoate.
What is the SMILES notation for 1-(2-chlorophenyl)sulfonylpropyl benzoate?
The canonical SMILES for 1-(2-chlorophenyl)sulfonylpropyl benzoate is CCC(OC(=O)c1ccccc1)S(=O)(=O)c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)sulfonylpropyl benzoate?
The InChIKey is WJHPTYYXUMWHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO4S/c1-2-15(21-16(18)12-8-4-3-5-9-12)22(19,20)14-11-7-6-10-13(14)17/h3-11,15H,2H2,1H3.
What are the key properties of 1-(2-chlorophenyl)sulfonylpropyl benzoate?
1-(2-chlorophenyl)sulfonylpropyl benzoate has a molecular weight of 338.81 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)sulfonylpropyl benzoate is sourced from PubChem (CID 174700729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).