2-phenylsulfanyl-5-(4-phenylsulfanyl-3-sulfanyloxybenzoyl)benzenesulfonic acid

C25H18O5S4 — CID 87085088

IUPAC2-phenylsulfanyl-5-(4-phenylsulfanyl-3-sulfanyloxybenzoyl)benzenesulfonic acid
SMILESO=C(c1ccc(Sc2ccccc2)c(OS)c1)c1ccc(Sc2ccccc2)c(S(=O)(=O)O)c1
InChIInChI=1S/C25H18O5S4/c26-25(17-11-13-22(21(15-17)30-31)32-19-7-3-1-4-8-19)18-12-14-23(24(16-18)34(27,28)29)33-20-9-5-2-6-10-20/h1-16,31H,(H,27,28,29)
InChIKeyMKUOOFQUXPVGPH-UHFFFAOYSA-N
MW526.68 g/mol
LogP6.69
Rot. Bonds8

About 2-phenylsulfanyl-5-(4-phenylsulfanyl-3-sulfanyloxybenzoyl)benzenesulfonic acid

2-phenylsulfanyl-5-(4-phenylsulfanyl-3-sulfanyloxybenzoyl)benzenesulfonic acid (PubChem CID 87085088) has the molecular formula C25H18O5S4 and a molecular weight of 526.68 g/mol. Its IUPAC name is 2-phenylsulfanyl-5-(4-phenylsulfanyl-3-sulfanyloxybenzoyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-phenylsulfanyl-5-(4-phenylsulfanyl-3-sulfanyloxybenzoyl)benzenesulfonic acid
PubChem CID87085088
Molecular FormulaC25H18O5S4
Molecular Weight526.68 g/mol
Exact Mass526.00
IUPAC Name2-phenylsulfanyl-5-(4-phenylsulfanyl-3-sulfanyloxybenzoyl)benzenesulfonic acid
SMILESO=C(c1ccc(Sc2ccccc2)c(OS)c1)c1ccc(Sc2ccccc2)c(S(=O)(=O)O)c1
InChIInChI=1S/C25H18O5S4/c26-25(17-11-13-22(21(15-17)30-31)32-19-7-3-1-4-8-19)18-12-14-23(24(16-18)34(27,28)29)33-20-9-5-2-6-10-20/h1-16,31H,(H,27,28,29)
InChIKeyMKUOOFQUXPVGPH-UHFFFAOYSA-N
XLogP6.69
TPSA80.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanyl-5-(4-phenylsulfanyl-3-sulfanyloxybenzoyl)benzenesulfonic acid?
The IUPAC name of 2-phenylsulfanyl-5-(4-phenylsulfanyl-3-sulfanyloxybenzoyl)benzenesulfonic acid (CID 87085088) is 2-phenylsulfanyl-5-(4-phenylsulfanyl-3-sulfanyloxybenzoyl)benzenesulfonic acid.
What is the SMILES notation for 2-phenylsulfanyl-5-(4-phenylsulfanyl-3-sulfanyloxybenzoyl)benzenesulfonic acid?
The canonical SMILES for 2-phenylsulfanyl-5-(4-phenylsulfanyl-3-sulfanyloxybenzoyl)benzenesulfonic acid is O=C(c1ccc(Sc2ccccc2)c(OS)c1)c1ccc(Sc2ccccc2)c(S(=O)(=O)O)c1.
What is the InChIKey of 2-phenylsulfanyl-5-(4-phenylsulfanyl-3-sulfanyloxybenzoyl)benzenesulfonic acid?
The InChIKey is MKUOOFQUXPVGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18O5S4/c26-25(17-11-13-22(21(15-17)30-31)32-19-7-3-1-4-8-19)18-12-14-23(24(16-18)34(27,28)29)33-20-9-5-2-6-10-20/h1-16,31H,(H,27,28,29).
What are the key properties of 2-phenylsulfanyl-5-(4-phenylsulfanyl-3-sulfanyloxybenzoyl)benzenesulfonic acid?
2-phenylsulfanyl-5-(4-phenylsulfanyl-3-sulfanyloxybenzoyl)benzenesulfonic acid has a molecular weight of 526.68 g/mol, XLogP of 6.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanyl-5-(4-phenylsulfanyl-3-sulfanyloxybenzoyl)benzenesulfonic acid is sourced from PubChem (CID 87085088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).