3-[4-bis(3-sulfonatophenyl)phosphanylbutyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate

C28H24O12P2S4-4 — CID 102224070

IUPAC3-[4-bis(3-sulfonatophenyl)phosphanylbutyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate
SMILESO=S(=O)([O-])c1cccc(P(CCCCP(c2cccc(S(=O)(=O)[O-])c2)c2cccc(S(=O)(=O)[O-])c2)c2cccc(S(=O)(=O)[O-])c2)c1
InChIInChI=1S/C28H28O12P2S4/c29-43(30,31)25-11-3-7-21(17-25)41(22-8-4-12-26(18-22)44(32,33)34)15-1-2-16-42(23-9-5-13-27(19-23)45(35,36)37)24-10-6-14-28(20-24)46(38,39)40/h3-14,17-20H,1-2,15-16H2,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)/p-4
InChIKeyFBLQYZUYQXQAEQ-UHFFFAOYSA-J
MW742.70 g/mol
LogP1.65
Rot. Bonds13

About 3-[4-bis(3-sulfonatophenyl)phosphanylbutyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate

3-[4-bis(3-sulfonatophenyl)phosphanylbutyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate (PubChem CID 102224070) has the molecular formula C28H24O12P2S4-4 and a molecular weight of 742.70 g/mol. Its IUPAC name is 3-[4-bis(3-sulfonatophenyl)phosphanylbutyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate.

Molecular Properties

Compound Name3-[4-bis(3-sulfonatophenyl)phosphanylbutyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate
PubChem CID102224070
Molecular FormulaC28H24O12P2S4-4
Molecular Weight742.70 g/mol
Exact Mass741.96
IUPAC Name3-[4-bis(3-sulfonatophenyl)phosphanylbutyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate
SMILESO=S(=O)([O-])c1cccc(P(CCCCP(c2cccc(S(=O)(=O)[O-])c2)c2cccc(S(=O)(=O)[O-])c2)c2cccc(S(=O)(=O)[O-])c2)c1
InChIInChI=1S/C28H28O12P2S4/c29-43(30,31)25-11-3-7-21(17-25)41(22-8-4-12-26(18-22)44(32,33)34)15-1-2-16-42(23-9-5-13-27(19-23)45(35,36)37)24-10-6-14-28(20-24)46(38,39)40/h3-14,17-20H,1-2,15-16H2,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)/p-4
InChIKeyFBLQYZUYQXQAEQ-UHFFFAOYSA-J
XLogP1.65
TPSA228.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.70
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[4-bis(3-sulfonatophenyl)phosphanylbutyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trisodium;3-[2-sulfonatoethyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate
CID 172714291
tetrasodium;3-[4-[phenyl-(3-sulfonatophenyl)phosphanyl]butyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate;sulfur trioxide
CID 162261283
triazanium;3-bis(3-sulfonatophenyl)phosphanylbenzenesulfonate
CID 159895598
3-[dodecyl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid
CID 132544716
trilithium;tris(3-bis(3-sulfophenyl)phosphanylbenzenesulfonate)
CID 139803926
dodecasodium;dodecakis(3-diphenylphosphanylbenzenesulfonate);gold;hexakis(gold(1+));hexachloride
CID 134159217
tetrasodium;3-[[1-[2-[bis(3-sulfonatophenyl)phosphanylmethyl]naphthalen-1-yl]naphthalen-2-yl]methyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate
CID 11105117
tetrasodium;3-[phenyl-[[2-[2-[[phenyl-(3-sulfonatophenyl)phosphanyl]methyl]benzene-5-id-1-yl]benzene-4-id-1-yl]methyl]phosphanyl]benzenesulfonate
CID 153465315
disodium;3-[phenyl-[3-[phenyl-(3-sulfonatophenyl)phosphanyl]butan-2-yl]phosphanyl]benzenesulfonate
CID 14647533
disodium;3-[[3,5-bis(trifluoromethyl)phenyl]-(3-sulfonatophenyl)phosphanyl]benzenesulfonate
CID 87293226
hexasodium;bis(3-bis(3-sulfonatophenyl)phosphanylbenzenesulfonate);carbon monoxide;bis(2-methylpropane-2-thiolate);bis(rhodium)
CID 11355398
silver 3-iodobenzenesulfonate
CID 139842142

Frequently Asked Questions

What is the IUPAC name of 3-[4-bis(3-sulfonatophenyl)phosphanylbutyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate?
The IUPAC name of 3-[4-bis(3-sulfonatophenyl)phosphanylbutyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate (CID 102224070) is 3-[4-bis(3-sulfonatophenyl)phosphanylbutyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate.
What is the SMILES notation for 3-[4-bis(3-sulfonatophenyl)phosphanylbutyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate?
The canonical SMILES for 3-[4-bis(3-sulfonatophenyl)phosphanylbutyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate is O=S(=O)([O-])c1cccc(P(CCCCP(c2cccc(S(=O)(=O)[O-])c2)c2cccc(S(=O)(=O)[O-])c2)c2cccc(S(=O)(=O)[O-])c2)c1.
What is the InChIKey of 3-[4-bis(3-sulfonatophenyl)phosphanylbutyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate?
The InChIKey is FBLQYZUYQXQAEQ-UHFFFAOYSA-J. The full InChI is InChI=1S/C28H28O12P2S4/c29-43(30,31)25-11-3-7-21(17-25)41(22-8-4-12-26(18-22)44(32,33)34)15-1-2-16-42(23-9-5-13-27(19-23)45(35,36)37)24-10-6-14-28(20-24)46(38,39)40/h3-14,17-20H,1-2,15-16H2,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)/p-4.
What are the key properties of 3-[4-bis(3-sulfonatophenyl)phosphanylbutyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate?
3-[4-bis(3-sulfonatophenyl)phosphanylbutyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate has a molecular weight of 742.70 g/mol, XLogP of 1.65, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bis(3-sulfonatophenyl)phosphanylbutyl-(3-sulfonatophenyl)phosphanyl]benzenesulfonate is sourced from PubChem (CID 102224070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).