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

C81H69ClO2P4S — CID 158137051

IUPACethyl 5-chloro-2-sulfanylbenzoate;tetrakis(triphenylphosphane)
SMILESCCOC(=O)c1cc(Cl)ccc1S.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=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
InChIKeyFTLWITIBJWCCKG-UHFFFAOYSA-N
MW1265.86 g/mol
LogP16.58
Rot. Bonds14

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 Nameethyl 5-chloro-2-sulfanylbenzoate;tetrakis(triphenylphosphane)
PubChem CID158137051
Molecular FormulaC81H69ClO2P4S
Molecular Weight1265.86 g/mol
Exact Mass1264.37
IUPAC Nameethyl 5-chloro-2-sulfanylbenzoate;tetrakis(triphenylphosphane)
SMILESCCOC(=O)c1cc(Cl)ccc1S.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=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
InChIKeyFTLWITIBJWCCKG-UHFFFAOYSA-N
XLogP16.58
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001265.86
LogP ≤ 516.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 82553574
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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).