3-[3-bis(3-sulfophenyl)phosphanylbutan-2-yl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid

C28H28O12P2S4 — CID 14387963

IUPAC3-[3-bis(3-sulfophenyl)phosphanylbutan-2-yl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid
SMILESCC(C(C)P(c1cccc(S(=O)(=O)O)c1)c1cccc(S(=O)(=O)O)c1)P(c1cccc(S(=O)(=O)O)c1)c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C28H28O12P2S4/c1-19(41(21-7-3-11-25(15-21)43(29,30)31)22-8-4-12-26(16-22)44(32,33)34)20(2)42(23-9-5-13-27(17-23)45(35,36)37)24-10-6-14-28(18-24)46(38,39)40/h3-20H,1-2H3,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)
InChIKeyIJHWIAIOFVPZQY-UHFFFAOYSA-N
MW746.74 g/mol
LogP3.02
Rot. Bonds11

About 3-[3-bis(3-sulfophenyl)phosphanylbutan-2-yl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid

3-[3-bis(3-sulfophenyl)phosphanylbutan-2-yl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid (PubChem CID 14387963) has the molecular formula C28H28O12P2S4 and a molecular weight of 746.74 g/mol. Its IUPAC name is 3-[3-bis(3-sulfophenyl)phosphanylbutan-2-yl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[3-bis(3-sulfophenyl)phosphanylbutan-2-yl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid
PubChem CID14387963
Molecular FormulaC28H28O12P2S4
Molecular Weight746.74 g/mol
Exact Mass745.99
IUPAC Name3-[3-bis(3-sulfophenyl)phosphanylbutan-2-yl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid
SMILESCC(C(C)P(c1cccc(S(=O)(=O)O)c1)c1cccc(S(=O)(=O)O)c1)P(c1cccc(S(=O)(=O)O)c1)c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C28H28O12P2S4/c1-19(41(21-7-3-11-25(15-21)43(29,30)31)22-8-4-12-26(16-22)44(32,33)34)20(2)42(23-9-5-13-27(17-23)45(35,36)37)24-10-6-14-28(18-24)46(38,39)40/h3-20H,1-2H3,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)
InChIKeyIJHWIAIOFVPZQY-UHFFFAOYSA-N
XLogP3.02
TPSA217.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500746.74
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

disodium;3-[phenyl-[3-[phenyl-(3-sulfonatophenyl)phosphanyl]butan-2-yl]phosphanyl]benzenesulfonate
CID 14647533
tris(3-bis(3-sulfophenyl)phosphanylbenzenesulfonic acid);carbon monoxide;rhodium
CID 10171178
azane;3-[phenyl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid
CID 173085808
trilithium;tris(3-bis(3-sulfophenyl)phosphanylbenzenesulfonate)
CID 139803926
3-[dodecyl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid
CID 132544716
DAN2PHOS
CID 87292960
3-propanoylbenzenesulfonic acid
CID 148597255
diphenyl-sulfo-(3-sulfophenyl)phosphanium
CID 19877665
3-[(3-sulfophenyl)-[2-(trifluoromethyl)phenyl]phosphanyl]benzenesulfonic acid
CID 87293012
3-fluoro-4-propan-2-yloxybenzenesulfonic acid
CID 82475780
but-2-ene;3-methoxybenzenesulfonic acid
CID 175366995
3-aminobenzenesulfonic acid;azane
CID 173113808

Frequently Asked Questions

What is the IUPAC name of 3-[3-bis(3-sulfophenyl)phosphanylbutan-2-yl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid?
The IUPAC name of 3-[3-bis(3-sulfophenyl)phosphanylbutan-2-yl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid (CID 14387963) is 3-[3-bis(3-sulfophenyl)phosphanylbutan-2-yl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid.
What is the SMILES notation for 3-[3-bis(3-sulfophenyl)phosphanylbutan-2-yl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid?
The canonical SMILES for 3-[3-bis(3-sulfophenyl)phosphanylbutan-2-yl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid is CC(C(C)P(c1cccc(S(=O)(=O)O)c1)c1cccc(S(=O)(=O)O)c1)P(c1cccc(S(=O)(=O)O)c1)c1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-[3-bis(3-sulfophenyl)phosphanylbutan-2-yl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid?
The InChIKey is IJHWIAIOFVPZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O12P2S4/c1-19(41(21-7-3-11-25(15-21)43(29,30)31)22-8-4-12-26(16-22)44(32,33)34)20(2)42(23-9-5-13-27(17-23)45(35,36)37)24-10-6-14-28(18-24)46(38,39)40/h3-20H,1-2H3,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40).
What are the key properties of 3-[3-bis(3-sulfophenyl)phosphanylbutan-2-yl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid?
3-[3-bis(3-sulfophenyl)phosphanylbutan-2-yl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid has a molecular weight of 746.74 g/mol, XLogP of 3.02, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bis(3-sulfophenyl)phosphanylbutan-2-yl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid is sourced from PubChem (CID 14387963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).