2-[4-(4-phenylbenzoyl)phenyl]sulfanylacetyl chloride

C21H15ClO2S — CID 175289176

IUPAC2-[4-(4-phenylbenzoyl)phenyl]sulfanylacetyl chloride
SMILESO=C(Cl)CSc1ccc(C(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C21H15ClO2S/c22-20(23)14-25-19-12-10-18(11-13-19)21(24)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-13H,14H2
InChIKeyXRXYNPVBPAKCLU-UHFFFAOYSA-N
MW366.87 g/mol
LogP5.44
Rot. Bonds6

About 2-[4-(4-phenylbenzoyl)phenyl]sulfanylacetyl chloride

2-[4-(4-phenylbenzoyl)phenyl]sulfanylacetyl chloride (PubChem CID 175289176) has the molecular formula C21H15ClO2S and a molecular weight of 366.87 g/mol. Its IUPAC name is 2-[4-(4-phenylbenzoyl)phenyl]sulfanylacetyl chloride.

Molecular Properties

Compound Name2-[4-(4-phenylbenzoyl)phenyl]sulfanylacetyl chloride
PubChem CID175289176
Molecular FormulaC21H15ClO2S
Molecular Weight366.87 g/mol
Exact Mass366.05
IUPAC Name2-[4-(4-phenylbenzoyl)phenyl]sulfanylacetyl chloride
SMILESO=C(Cl)CSc1ccc(C(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C21H15ClO2S/c22-20(23)14-25-19-12-10-18(11-13-19)21(24)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-13H,14H2
InChIKeyXRXYNPVBPAKCLU-UHFFFAOYSA-N
XLogP5.44
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.87
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl-(4-phenylphenyl)methanone
CID 155775877
1-phenyl-2-[4-(4-sulfanylphenyl)phenyl]sulfanylethanone
CID 175876959
[3-(4-phenylbenzoyl)phenyl]-(4-phenylphenyl)methanone
CID 19009361
3-[(4-methylphenyl)sulfanylmethyl]-4-oxo-4-(4-phenylphenyl)but-2-enoic acid
CID 141066182
1-(4-phenacylsulfanylphenyl)propan-1-one
CID 82164519
1-(chloromethylsulfanyl)-4-phenylbenzene
CID 117059590
tetrakis(carbonochloridic acid);diphenylmethanone
CID 173240243
(4-aminosulfanylphenyl)-phenylmethanone
CID 174353142
(4-chlorophenyl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 139753747
bis[4-(2-hydroxyethylsulfanyl)phenyl]methanone
CID 139889222
2-(4-phenylphenyl)acetyl chloride
CID 11264727
[4-(4-boranylphenyl)phenyl]-phenylmethanone
CID 88897170

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-phenylbenzoyl)phenyl]sulfanylacetyl chloride?
The IUPAC name of 2-[4-(4-phenylbenzoyl)phenyl]sulfanylacetyl chloride (CID 175289176) is 2-[4-(4-phenylbenzoyl)phenyl]sulfanylacetyl chloride.
What is the SMILES notation for 2-[4-(4-phenylbenzoyl)phenyl]sulfanylacetyl chloride?
The canonical SMILES for 2-[4-(4-phenylbenzoyl)phenyl]sulfanylacetyl chloride is O=C(Cl)CSc1ccc(C(=O)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 2-[4-(4-phenylbenzoyl)phenyl]sulfanylacetyl chloride?
The InChIKey is XRXYNPVBPAKCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClO2S/c22-20(23)14-25-19-12-10-18(11-13-19)21(24)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-13H,14H2.
What are the key properties of 2-[4-(4-phenylbenzoyl)phenyl]sulfanylacetyl chloride?
2-[4-(4-phenylbenzoyl)phenyl]sulfanylacetyl chloride has a molecular weight of 366.87 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-phenylbenzoyl)phenyl]sulfanylacetyl chloride is sourced from PubChem (CID 175289176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).