3-bis[3-(trioxidanylsulfanyl)phenyl]phosphanylbenzenesulfonic acid

C18H15O9PS3 — CID 23531400

IUPAC3-bis[3-(trioxidanylsulfanyl)phenyl]phosphanylbenzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(P(c2cccc(SOOO)c2)c2cccc(SOOO)c2)c1
InChIInChI=1S/C18H15O9PS3/c19-24-26-29-16-7-1-4-13(10-16)28(14-5-2-8-17(11-14)30-27-25-20)15-6-3-9-18(12-15)31(21,22)23/h1-12,19-20H,(H,21,22,23)
InChIKeyBDXMQJJHRDQHMU-UHFFFAOYSA-N
MW502.48 g/mol
LogP3.55
Rot. Bonds10

About 3-bis[3-(trioxidanylsulfanyl)phenyl]phosphanylbenzenesulfonic acid

3-bis[3-(trioxidanylsulfanyl)phenyl]phosphanylbenzenesulfonic acid (PubChem CID 23531400) has the molecular formula C18H15O9PS3 and a molecular weight of 502.48 g/mol. Its IUPAC name is 3-bis[3-(trioxidanylsulfanyl)phenyl]phosphanylbenzenesulfonic acid.

Molecular Properties

Compound Name3-bis[3-(trioxidanylsulfanyl)phenyl]phosphanylbenzenesulfonic acid
PubChem CID23531400
Molecular FormulaC18H15O9PS3
Molecular Weight502.48 g/mol
Exact Mass501.96
IUPAC Name3-bis[3-(trioxidanylsulfanyl)phenyl]phosphanylbenzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(P(c2cccc(SOOO)c2)c2cccc(SOOO)c2)c1
InChIInChI=1S/C18H15O9PS3/c19-24-26-29-16-7-1-4-13(10-16)28(14-5-2-8-17(11-14)30-27-25-20)15-6-3-9-18(12-15)31(21,22)23/h1-12,19-20H,(H,21,22,23)
InChIKeyBDXMQJJHRDQHMU-UHFFFAOYSA-N
XLogP3.55
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.48
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl-bis(3-sulfophenyl)-[3-(trioxidanylsulfanyl)phenyl]azanium
CID 21023417
azane;3-[phenyl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid
CID 173085808
tris(3-bis(3-sulfophenyl)phosphanylbenzenesulfonic acid);carbon monoxide;rhodium
CID 10171178
trilithium;tris(3-bis(3-sulfophenyl)phosphanylbenzenesulfonate)
CID 139803926
DAN2PHOS
CID 87292960
3-[[4-[[4-(diethylamino)phenyl]-[4-[ethyl-[[3-(trioxidanylsulfanyl)phenyl]methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonic acid
CID 89077880
3-[[8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]benzenesulfonic acid
CID 23524189
sodium;benzene;3-[[1-[2-bis(3-sulfophenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-(3-sulfophenyl)phosphanyl]benzenesulfonic acid;ruthenium;chloride
CID 23666117
3-oxo-2-[3-oxo-5-(trioxidanylsulfanyl)-1,2-dihydroindol-2-yl]-1,2-dihydroindole-5-sulfonic acid
CID 59651291
3-[3-bis(3-sulfophenyl)phosphanylbutan-2-yl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid
CID 14387963
3-[(3-sulfophenyl)-[2-(trifluoromethyl)phenyl]phosphanyl]benzenesulfonic acid
CID 87293012
3-oxo-2-[4-[3-oxo-5-(trioxidanylsulfanyl)-1,2-benzoselenazol-2-yl]butyl]-1,2-benzoselenazole-5-sulfonic acid
CID 168831732

Frequently Asked Questions

What is the IUPAC name of 3-bis[3-(trioxidanylsulfanyl)phenyl]phosphanylbenzenesulfonic acid?
The IUPAC name of 3-bis[3-(trioxidanylsulfanyl)phenyl]phosphanylbenzenesulfonic acid (CID 23531400) is 3-bis[3-(trioxidanylsulfanyl)phenyl]phosphanylbenzenesulfonic acid.
What is the SMILES notation for 3-bis[3-(trioxidanylsulfanyl)phenyl]phosphanylbenzenesulfonic acid?
The canonical SMILES for 3-bis[3-(trioxidanylsulfanyl)phenyl]phosphanylbenzenesulfonic acid is O=S(=O)(O)c1cccc(P(c2cccc(SOOO)c2)c2cccc(SOOO)c2)c1.
What is the InChIKey of 3-bis[3-(trioxidanylsulfanyl)phenyl]phosphanylbenzenesulfonic acid?
The InChIKey is BDXMQJJHRDQHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15O9PS3/c19-24-26-29-16-7-1-4-13(10-16)28(14-5-2-8-17(11-14)30-27-25-20)15-6-3-9-18(12-15)31(21,22)23/h1-12,19-20H,(H,21,22,23).
What are the key properties of 3-bis[3-(trioxidanylsulfanyl)phenyl]phosphanylbenzenesulfonic acid?
3-bis[3-(trioxidanylsulfanyl)phenyl]phosphanylbenzenesulfonic acid has a molecular weight of 502.48 g/mol, XLogP of 3.55, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bis[3-(trioxidanylsulfanyl)phenyl]phosphanylbenzenesulfonic acid is sourced from PubChem (CID 23531400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).