(Z)-2-[(4-chlorobenzoyl)amino]-2-triphenylphosphaniumylethenethiolate

C27H21ClNOPS — CID 135443043

IUPAC(Z)-2-[(4-chlorobenzoyl)amino]-2-triphenylphosphaniumylethenethiolate
SMILESO=C(N/C(=C/[S-])[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C27H21ClNOPS/c28-22-18-16-21(17-19-22)27(30)29-26(20-32)31(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-20H,(H-,29,30,32)/b26-20-
InChIKeyCUKHDFMDSIABME-QOMWVZHYSA-N
MW473.97 g/mol
LogP5.41
Rot. Bonds6

About (Z)-2-[(4-chlorobenzoyl)amino]-2-triphenylphosphaniumylethenethiolate

(Z)-2-[(4-chlorobenzoyl)amino]-2-triphenylphosphaniumylethenethiolate (PubChem CID 135443043) has the molecular formula C27H21ClNOPS and a molecular weight of 473.97 g/mol. Its IUPAC name is (Z)-2-[(4-chlorobenzoyl)amino]-2-triphenylphosphaniumylethenethiolate.

Molecular Properties

Compound Name(Z)-2-[(4-chlorobenzoyl)amino]-2-triphenylphosphaniumylethenethiolate
PubChem CID135443043
Molecular FormulaC27H21ClNOPS
Molecular Weight473.97 g/mol
Exact Mass473.08
IUPAC Name(Z)-2-[(4-chlorobenzoyl)amino]-2-triphenylphosphaniumylethenethiolate
SMILESO=C(N/C(=C/[S-])[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C27H21ClNOPS/c28-22-18-16-21(17-19-22)27(30)29-26(20-32)31(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-20H,(H-,29,30,32)/b26-20-
InChIKeyCUKHDFMDSIABME-QOMWVZHYSA-N
XLogP5.41
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.97
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(4-chlorobenzoyl)amino]-2-triphenylphosphaniumylethenethiolate?
The IUPAC name of (Z)-2-[(4-chlorobenzoyl)amino]-2-triphenylphosphaniumylethenethiolate (CID 135443043) is (Z)-2-[(4-chlorobenzoyl)amino]-2-triphenylphosphaniumylethenethiolate.
What is the SMILES notation for (Z)-2-[(4-chlorobenzoyl)amino]-2-triphenylphosphaniumylethenethiolate?
The canonical SMILES for (Z)-2-[(4-chlorobenzoyl)amino]-2-triphenylphosphaniumylethenethiolate is O=C(N/C(=C/[S-])[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of (Z)-2-[(4-chlorobenzoyl)amino]-2-triphenylphosphaniumylethenethiolate?
The InChIKey is CUKHDFMDSIABME-QOMWVZHYSA-N. The full InChI is InChI=1S/C27H21ClNOPS/c28-22-18-16-21(17-19-22)27(30)29-26(20-32)31(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-20H,(H-,29,30,32)/b26-20-.
What are the key properties of (Z)-2-[(4-chlorobenzoyl)amino]-2-triphenylphosphaniumylethenethiolate?
(Z)-2-[(4-chlorobenzoyl)amino]-2-triphenylphosphaniumylethenethiolate has a molecular weight of 473.97 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(4-chlorobenzoyl)amino]-2-triphenylphosphaniumylethenethiolate is sourced from PubChem (CID 135443043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).