2-(4-chlorophenyl)sulfanylethyl 2-benzoylbenzoate

C22H17ClO3S — CID 7695819

IUPAC2-(4-chlorophenyl)sulfanylethyl 2-benzoylbenzoate
SMILESO=C(OCCSc1ccc(Cl)cc1)c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C22H17ClO3S/c23-17-10-12-18(13-11-17)27-15-14-26-22(25)20-9-5-4-8-19(20)21(24)16-6-2-1-3-7-16/h1-13H,14-15H2
InChIKeyFHLSHTCUIHZWJW-UHFFFAOYSA-N
MW396.90 g/mol
LogP5.52
Rot. Bonds7

About 2-(4-chlorophenyl)sulfanylethyl 2-benzoylbenzoate

2-(4-chlorophenyl)sulfanylethyl 2-benzoylbenzoate (PubChem CID 7695819) has the molecular formula C22H17ClO3S and a molecular weight of 396.90 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanylethyl 2-benzoylbenzoate.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanylethyl 2-benzoylbenzoate
PubChem CID7695819
Molecular FormulaC22H17ClO3S
Molecular Weight396.90 g/mol
Exact Mass396.06
IUPAC Name2-(4-chlorophenyl)sulfanylethyl 2-benzoylbenzoate
SMILESO=C(OCCSc1ccc(Cl)cc1)c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C22H17ClO3S/c23-17-10-12-18(13-11-17)27-15-14-26-22(25)20-9-5-4-8-19(20)21(24)16-6-2-1-3-7-16/h1-13H,14-15H2
InChIKeyFHLSHTCUIHZWJW-UHFFFAOYSA-N
XLogP5.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.90
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

US10202379, Reference Example 285
CID 67471707
2-Chlorobenzyl 2-benzoylbenzoate
CID 1178127
4-Chlorobenzyl 2-benzoylbenzoate
CID 1218431
3-(4-chlorophenyl)sulfanyl-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione
CID 122182544
Prop-2-enyl 2-(4-chlorophenyl)sulfanylbenzoate
CID 85662511
3-[(4-Chlorophenyl)sulfanyl]-3-(2,5-difluorophenyl)-2-methylpropyl benzoate
CID 12096272
[3-(4-Chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] benzoate
CID 12096277
2-[3-(4-Chlorophenyl)sulfanyl-3-(2,5-difluorophenyl)-2-methylpropyl]benzoic acid
CID 69845951
4-[4-(4-Chlorophenyl)phenyl]-2-[(4-fluoro-2-methoxycarbonylphenyl)sulfanylmethyl]-4-oxobutanoic acid
CID 139887995
3-[(4-Chlorophenylthio)methylene]isobenzofuran-1-one
CID 6515364
3-Chloro-3-(4-phenylthiophenyl) phthalide
CID 13200669
(3S)-3-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanyl-6-methyl-2-benzofuran-1-one
CID 134936355

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanylethyl 2-benzoylbenzoate?
The IUPAC name of 2-(4-chlorophenyl)sulfanylethyl 2-benzoylbenzoate (CID 7695819) is 2-(4-chlorophenyl)sulfanylethyl 2-benzoylbenzoate.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanylethyl 2-benzoylbenzoate?
The canonical SMILES for 2-(4-chlorophenyl)sulfanylethyl 2-benzoylbenzoate is O=C(OCCSc1ccc(Cl)cc1)c1ccccc1C(=O)c1ccccc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanylethyl 2-benzoylbenzoate?
The InChIKey is FHLSHTCUIHZWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClO3S/c23-17-10-12-18(13-11-17)27-15-14-26-22(25)20-9-5-4-8-19(20)21(24)16-6-2-1-3-7-16/h1-13H,14-15H2.
What are the key properties of 2-(4-chlorophenyl)sulfanylethyl 2-benzoylbenzoate?
2-(4-chlorophenyl)sulfanylethyl 2-benzoylbenzoate has a molecular weight of 396.90 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanylethyl 2-benzoylbenzoate is sourced from PubChem (CID 7695819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).