Ethyl 5-chloro-2-sulfanylbenzoate;tetrakis(triphenylphosphane)

C₈₁H₆₉ClO₂P₄S — CID 158137051

About Ethyl 5-chloro-2-sulfanylbenzoate;tetrakis(triphenylphosphane)

Ethyl 5-chloro-2-sulfanylbenzoate;tetrakis(triphenylphosphane) (PubChem CID 158137051) has the molecular formula C₈₁H₆₉ClO₂P₄S and a molecular weight of 1265.86 g/mol. Its IUPAC name is ethyl 5-chloro-2-sulfanylbenzoate;tetrakis(triphenylphosphane).

Molecular Properties

• Compound Name: Ethyl 5-chloro-2-sulfanylbenzoate;tetrakis(triphenylphosphane)
• PubChem CID: 158137051
• Molecular Formula: C₈₁H₆₉ClO₂P₄S
• Molecular Weight: 1265.86 g/mol
• Exact Mass: 1264.37
• IUPAC Name: ethyl 5-chloro-2-sulfanylbenzoate;tetrakis(triphenylphosphane)
• SMILES: CCOC(=O)c1cc(Cl)ccc1S.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/4C18H15P.C9H9ClO2S/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-12-9(11)7-5-6(10)3-4-8(7)13/h4*1-15H;3-5,13H,2H2,1H3
• InChIKey: FTLWITIBJWCCKG-UHFFFAOYSA-N
• XLogP: 16.58
• TPSA: 26.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1265.86
LogP ≤ 5	16.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethyl 5-chloro-2-sulfanylbenzoate;tetrakis(triphenylphosphane)?

The IUPAC name of Ethyl 5-chloro-2-sulfanylbenzoate;tetrakis(triphenylphosphane) (CID 158137051) is ethyl 5-chloro-2-sulfanylbenzoate;tetrakis(triphenylphosphane).

What is the SMILES notation for Ethyl 5-chloro-2-sulfanylbenzoate;tetrakis(triphenylphosphane)?

The canonical SMILES for Ethyl 5-chloro-2-sulfanylbenzoate;tetrakis(triphenylphosphane) is CCOC(=O)c1cc(Cl)ccc1S.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of Ethyl 5-chloro-2-sulfanylbenzoate;tetrakis(triphenylphosphane)?

The InChIKey is FTLWITIBJWCCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H15P.C9H9ClO2S/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-12-9(11)7-5-6(10)3-4-8(7)13/h4*1-15H;3-5,13H,2H2,1H3.

What are the key properties of Ethyl 5-chloro-2-sulfanylbenzoate;tetrakis(triphenylphosphane)?

Ethyl 5-chloro-2-sulfanylbenzoate;tetrakis(triphenylphosphane) has a molecular weight of 1265.86 g/mol, XLogP of 16.58, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 5-chloro-2-sulfanylbenzoate;tetrakis(triphenylphosphane) is sourced from PubChem (CID 158137051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158137051 — identifiers, structure, computed properties (public domain)

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