2-bis(2-hydroxy-5-sulfanylphenyl)phosphoryl-4-sulfanylphenol

C18H15O4PS3 — CID 151473314

IUPAC2-bis(2-hydroxy-5-sulfanylphenyl)phosphoryl-4-sulfanylphenol
SMILESO=P(c1cc(S)ccc1O)(c1cc(S)ccc1O)c1cc(S)ccc1O
InChIInChI=1S/C18H15O4PS3/c19-13-4-1-10(24)7-16(13)23(22,17-8-11(25)2-5-14(17)20)18-9-12(26)3-6-15(18)21/h1-9,19-21,24-26H
InChIKeyPKXYXZZKCULRHQ-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.31
Rot. Bonds3

About 2-bis(2-hydroxy-5-sulfanylphenyl)phosphoryl-4-sulfanylphenol

2-bis(2-hydroxy-5-sulfanylphenyl)phosphoryl-4-sulfanylphenol (PubChem CID 151473314) has the molecular formula C18H15O4PS3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-bis(2-hydroxy-5-sulfanylphenyl)phosphoryl-4-sulfanylphenol.

Molecular Properties

Compound Name2-bis(2-hydroxy-5-sulfanylphenyl)phosphoryl-4-sulfanylphenol
PubChem CID151473314
Molecular FormulaC18H15O4PS3
Molecular Weight422.49 g/mol
Exact Mass421.99
IUPAC Name2-bis(2-hydroxy-5-sulfanylphenyl)phosphoryl-4-sulfanylphenol
SMILESO=P(c1cc(S)ccc1O)(c1cc(S)ccc1O)c1cc(S)ccc1O
InChIInChI=1S/C18H15O4PS3/c19-13-4-1-10(24)7-16(13)23(22,17-8-11(25)2-5-14(17)20)18-9-12(26)3-6-15(18)21/h1-9,19-21,24-26H
InChIKeyPKXYXZZKCULRHQ-UHFFFAOYSA-N
XLogP3.31
TPSA77.76 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 53.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bis(2-hydroxy-5-sulfanylphenyl)phosphoryl-4-sulfanylphenol?
The IUPAC name of 2-bis(2-hydroxy-5-sulfanylphenyl)phosphoryl-4-sulfanylphenol (CID 151473314) is 2-bis(2-hydroxy-5-sulfanylphenyl)phosphoryl-4-sulfanylphenol.
What is the SMILES notation for 2-bis(2-hydroxy-5-sulfanylphenyl)phosphoryl-4-sulfanylphenol?
The canonical SMILES for 2-bis(2-hydroxy-5-sulfanylphenyl)phosphoryl-4-sulfanylphenol is O=P(c1cc(S)ccc1O)(c1cc(S)ccc1O)c1cc(S)ccc1O.
What is the InChIKey of 2-bis(2-hydroxy-5-sulfanylphenyl)phosphoryl-4-sulfanylphenol?
The InChIKey is PKXYXZZKCULRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15O4PS3/c19-13-4-1-10(24)7-16(13)23(22,17-8-11(25)2-5-14(17)20)18-9-12(26)3-6-15(18)21/h1-9,19-21,24-26H.
What are the key properties of 2-bis(2-hydroxy-5-sulfanylphenyl)phosphoryl-4-sulfanylphenol?
2-bis(2-hydroxy-5-sulfanylphenyl)phosphoryl-4-sulfanylphenol has a molecular weight of 422.49 g/mol, XLogP of 3.31, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bis(2-hydroxy-5-sulfanylphenyl)phosphoryl-4-sulfanylphenol is sourced from PubChem (CID 151473314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).