3-diphenylphosphanylbenzene-1,2-disulfonic acid

C18H15O6PS2 — CID 150435100

IUPAC3-diphenylphosphanylbenzene-1,2-disulfonic acid
SMILESO=S(=O)(O)c1cccc(P(c2ccccc2)c2ccccc2)c1S(=O)(=O)O
InChIInChI=1S/C18H15O6PS2/c19-26(20,21)17-13-7-12-16(18(17)27(22,23)24)25(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-13H,(H,19,20,21)(H,22,23,24)
InChIKeyHKOZVRHVBWKDTJ-UHFFFAOYSA-N
MW422.42 g/mol
LogP1.94
Rot. Bonds5

About 3-diphenylphosphanylbenzene-1,2-disulfonic acid

3-diphenylphosphanylbenzene-1,2-disulfonic acid (PubChem CID 150435100) has the molecular formula C18H15O6PS2 and a molecular weight of 422.42 g/mol. Its IUPAC name is 3-diphenylphosphanylbenzene-1,2-disulfonic acid.

Molecular Properties

Compound Name3-diphenylphosphanylbenzene-1,2-disulfonic acid
PubChem CID150435100
Molecular FormulaC18H15O6PS2
Molecular Weight422.42 g/mol
Exact Mass422.00
IUPAC Name3-diphenylphosphanylbenzene-1,2-disulfonic acid
SMILESO=S(=O)(O)c1cccc(P(c2ccccc2)c2ccccc2)c1S(=O)(=O)O
InChIInChI=1S/C18H15O6PS2/c19-26(20,21)17-13-7-12-16(18(17)27(22,23)24)25(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-13H,(H,19,20,21)(H,22,23,24)
InChIKeyHKOZVRHVBWKDTJ-UHFFFAOYSA-N
XLogP1.94
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[[2-(benzenesulfonyl)phenyl]-phenylphosphanyl]benzenesulfonic acid;nickel
CID 174928340
4-bis(2,3,4-trisulfophenyl)phosphanylbenzene-1,2,3-trisulfonic acid
CID 87967600
4-[phenyl-(4-sulfophenyl)phosphanyl]benzenesulfonic acid
CID 4303689
2-bis(3,5-ditert-butylphenyl)phosphanylbenzenesulfonic acid
CID 59676295
2-dinaphthalen-2-ylphosphanylbenzenesulfonic acid
CID 87498654
(2-diphenylphosphanylphenyl)-diphenylphosphane;titanium
CID 174974517
2-[2-bis(2-sulfophenyl)phosphanylethyl-(2-sulfophenyl)phosphanyl]benzenesulfonic acid
CID 19368965
3-diphenylphosphanyl-4-methylbenzenesulfonic acid
CID 57230393
azane;3-[phenyl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid
CID 173085808
2-(diphenylphosphanylmethyl)benzenesulfonic acid
CID 59163444
2-[[2-(1-benzofuran-2-yl)phenyl]-phenylphosphanyl]benzenesulfonic acid;palladium
CID 175338229
gold;trifluoromethanesulfonic acid;triphenylphosphane
CID 158410335

Frequently Asked Questions

What is the IUPAC name of 3-diphenylphosphanylbenzene-1,2-disulfonic acid?
The IUPAC name of 3-diphenylphosphanylbenzene-1,2-disulfonic acid (CID 150435100) is 3-diphenylphosphanylbenzene-1,2-disulfonic acid.
What is the SMILES notation for 3-diphenylphosphanylbenzene-1,2-disulfonic acid?
The canonical SMILES for 3-diphenylphosphanylbenzene-1,2-disulfonic acid is O=S(=O)(O)c1cccc(P(c2ccccc2)c2ccccc2)c1S(=O)(=O)O.
What is the InChIKey of 3-diphenylphosphanylbenzene-1,2-disulfonic acid?
The InChIKey is HKOZVRHVBWKDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15O6PS2/c19-26(20,21)17-13-7-12-16(18(17)27(22,23)24)25(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-13H,(H,19,20,21)(H,22,23,24).
What are the key properties of 3-diphenylphosphanylbenzene-1,2-disulfonic acid?
3-diphenylphosphanylbenzene-1,2-disulfonic acid has a molecular weight of 422.42 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diphenylphosphanylbenzene-1,2-disulfonic acid is sourced from PubChem (CID 150435100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).