1-(2-chlorophenyl)ethyl 4-methylsulfinylbenzoate

C16H15ClO3S — CID 18192610

IUPAC1-(2-chlorophenyl)ethyl 4-methylsulfinylbenzoate
SMILESCC(OC(=O)c1ccc(S(C)=O)cc1)c1ccccc1Cl
InChIInChI=1S/C16H15ClO3S/c1-11(14-5-3-4-6-15(14)17)20-16(18)12-7-9-13(10-8-12)21(2)19/h3-11H,1-2H3
InChIKeyZPPSPVRPJACPEZ-UHFFFAOYSA-N
MW322.81 g/mol
LogP4.00
Rot. Bonds4

About 1-(2-chlorophenyl)ethyl 4-methylsulfinylbenzoate

1-(2-chlorophenyl)ethyl 4-methylsulfinylbenzoate (PubChem CID 18192610) has the molecular formula C16H15ClO3S and a molecular weight of 322.81 g/mol. Its IUPAC name is 1-(2-chlorophenyl)ethyl 4-methylsulfinylbenzoate.

Molecular Properties

Compound Name1-(2-chlorophenyl)ethyl 4-methylsulfinylbenzoate
PubChem CID18192610
Molecular FormulaC16H15ClO3S
Molecular Weight322.81 g/mol
Exact Mass322.04
IUPAC Name1-(2-chlorophenyl)ethyl 4-methylsulfinylbenzoate
SMILESCC(OC(=O)c1ccc(S(C)=O)cc1)c1ccccc1Cl
InChIInChI=1S/C16H15ClO3S/c1-11(14-5-3-4-6-15(14)17)20-16(18)12-7-9-13(10-8-12)21(2)19/h3-11H,1-2H3
InChIKeyZPPSPVRPJACPEZ-UHFFFAOYSA-N
XLogP4.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.81
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R)-1-(2-chlorophenyl)ethyl] 4-(4-hydroxyphenyl)benzoate
CID 7209531
[(1R)-1-(2-chlorophenyl)ethyl] 4-nitrobenzoate
CID 7834985
N-[1-(2-chlorophenyl)ethyl]-4-methylsulfinylbenzamide
CID 51185029
1-(2-chlorophenyl)ethyl 4-chloro-3-sulfamoylbenzoate
CID 18083132
[(1R)-1-(2-chlorophenyl)ethyl] 3,5-diacetamidobenzoate
CID 31395856
1-(2-chlorophenyl)ethyl 1,3-benzodioxole-5-carboxylate
CID 18081790
[(1S)-1-(2-chlorophenyl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841856
[(1R)-1-(2-chlorophenyl)ethyl] carbamate
CID 89448731
[(1R)-1-(2-chlorophenyl)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7362919
methyl (3R)-3-(2-chlorophenyl)-3-[[4-[(R)-methylsulfinyl]benzoyl]amino]propanoate
CID 41303542
methyl (3S)-3-(2-chlorophenyl)-3-[[4-[(R)-methylsulfinyl]benzoyl]amino]propanoate
CID 41303541
N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-4-methylsulfinylbenzamide
CID 86930265

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)ethyl 4-methylsulfinylbenzoate?
The IUPAC name of 1-(2-chlorophenyl)ethyl 4-methylsulfinylbenzoate (CID 18192610) is 1-(2-chlorophenyl)ethyl 4-methylsulfinylbenzoate.
What is the SMILES notation for 1-(2-chlorophenyl)ethyl 4-methylsulfinylbenzoate?
The canonical SMILES for 1-(2-chlorophenyl)ethyl 4-methylsulfinylbenzoate is CC(OC(=O)c1ccc(S(C)=O)cc1)c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)ethyl 4-methylsulfinylbenzoate?
The InChIKey is ZPPSPVRPJACPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO3S/c1-11(14-5-3-4-6-15(14)17)20-16(18)12-7-9-13(10-8-12)21(2)19/h3-11H,1-2H3.
What are the key properties of 1-(2-chlorophenyl)ethyl 4-methylsulfinylbenzoate?
1-(2-chlorophenyl)ethyl 4-methylsulfinylbenzoate has a molecular weight of 322.81 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)ethyl 4-methylsulfinylbenzoate is sourced from PubChem (CID 18192610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).