[(E)-2-chloro-2-(4-chlorophenyl)sulfanyl-1-formamidoethenyl]-triphenylphosphanium

C27H21Cl2NOPS+ — CID 45046560

IUPAC[(E)-2-chloro-2-(4-chlorophenyl)sulfanyl-1-formamidoethenyl]-triphenylphosphanium
SMILESO=CN/C(=C(\Cl)Sc1ccc(Cl)cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H20Cl2NOPS/c28-21-16-18-25(19-17-21)33-26(29)27(30-20-31)32(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-20H/p+1/b27-26-
InChIKeyHTAVGEYOPIKENI-RQZHXJHFSA-O
MW509.42 g/mol
LogP6.54
Rot. Bonds8

About [(E)-2-chloro-2-(4-chlorophenyl)sulfanyl-1-formamidoethenyl]-triphenylphosphanium

[(E)-2-chloro-2-(4-chlorophenyl)sulfanyl-1-formamidoethenyl]-triphenylphosphanium (PubChem CID 45046560) has the molecular formula C27H21Cl2NOPS+ and a molecular weight of 509.42 g/mol. Its IUPAC name is [(E)-2-chloro-2-(4-chlorophenyl)sulfanyl-1-formamidoethenyl]-triphenylphosphanium.

Molecular Properties

Compound Name[(E)-2-chloro-2-(4-chlorophenyl)sulfanyl-1-formamidoethenyl]-triphenylphosphanium
PubChem CID45046560
Molecular FormulaC27H21Cl2NOPS+
Molecular Weight509.42 g/mol
Exact Mass508.05
IUPAC Name[(E)-2-chloro-2-(4-chlorophenyl)sulfanyl-1-formamidoethenyl]-triphenylphosphanium
SMILESO=CN/C(=C(\Cl)Sc1ccc(Cl)cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H20Cl2NOPS/c28-21-16-18-25(19-17-21)33-26(29)27(30-20-31)32(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-20H/p+1/b27-26-
InChIKeyHTAVGEYOPIKENI-RQZHXJHFSA-O
XLogP6.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.42
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-1-acetamido-2-chloro-2-(4-chlorophenyl)sulfanylethenyl]-triphenylphosphanium;hydrochloride
CID 126957815
[(Z)-2-chloro-1-[(4-chlorobenzoyl)amino]-2-(4-methylphenyl)sulfanylethenyl]-triphenylphosphanium chloride
CID 44657111
[(E)-1-acetamido-2-(4-chlorophenyl)sulfanyl-2-sulfanylethenyl]-triphenylphosphanium
CID 2830295
[(E)-1-benzamido-2-chloro-2-(4-chlorophenyl)ethenyl]-triphenylphosphanium
CID 54733099
[(E)-1-benzamido-2-chloro-2-(4-chlorophenyl)ethenyl]-triphenylphosphanium;perchloric acid
CID 126958406
N-[(1R)-2-(4-chlorophenyl)sulfanyl-1-phenylethyl]formamide
CID 124926697
3-(4-chlorophenyl)sulfanyl-1,3-diphenylprop-2-en-1-one
CID 71416462
(4-chlorophenyl)-triphenylphosphanium;silicic acid
CID 88685477
N-(4-chlorophenyl)sulfanyl-N-phenylformamide
CID 154379124
2-(4-chlorophenyl)sulfanyl-2-phenylethanol
CID 16735964
(Z)-2-[(4-chlorobenzoyl)amino]-2-triphenylphosphaniumylethenethiolate
CID 135443043
N-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-(4-methylphenyl)sulfonylethenyl]formamide
CID 39336770

Frequently Asked Questions

What is the IUPAC name of [(E)-2-chloro-2-(4-chlorophenyl)sulfanyl-1-formamidoethenyl]-triphenylphosphanium?
The IUPAC name of [(E)-2-chloro-2-(4-chlorophenyl)sulfanyl-1-formamidoethenyl]-triphenylphosphanium (CID 45046560) is [(E)-2-chloro-2-(4-chlorophenyl)sulfanyl-1-formamidoethenyl]-triphenylphosphanium.
What is the SMILES notation for [(E)-2-chloro-2-(4-chlorophenyl)sulfanyl-1-formamidoethenyl]-triphenylphosphanium?
The canonical SMILES for [(E)-2-chloro-2-(4-chlorophenyl)sulfanyl-1-formamidoethenyl]-triphenylphosphanium is O=CN/C(=C(\Cl)Sc1ccc(Cl)cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(E)-2-chloro-2-(4-chlorophenyl)sulfanyl-1-formamidoethenyl]-triphenylphosphanium?
The InChIKey is HTAVGEYOPIKENI-RQZHXJHFSA-O. The full InChI is InChI=1S/C27H20Cl2NOPS/c28-21-16-18-25(19-17-21)33-26(29)27(30-20-31)32(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-20H/p+1/b27-26-.
What are the key properties of [(E)-2-chloro-2-(4-chlorophenyl)sulfanyl-1-formamidoethenyl]-triphenylphosphanium?
[(E)-2-chloro-2-(4-chlorophenyl)sulfanyl-1-formamidoethenyl]-triphenylphosphanium has a molecular weight of 509.42 g/mol, XLogP of 6.54, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-chloro-2-(4-chlorophenyl)sulfanyl-1-formamidoethenyl]-triphenylphosphanium is sourced from PubChem (CID 45046560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).