1,1-diphenyl-2-phosphonoethanesulfonic acid

C14H15O6PS — CID 88643151

IUPAC1,1-diphenyl-2-phosphonoethanesulfonic acid
SMILESO=P(O)(O)CC(c1ccccc1)(c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C14H15O6PS/c15-21(16,17)11-14(22(18,19)20,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2,(H2,15,16,17)(H,18,19,20)
InChIKeyIBFDMANMPJOLBA-UHFFFAOYSA-N
MW342.31 g/mol
LogP2.00
Rot. Bonds5

About 1,1-diphenyl-2-phosphonoethanesulfonic acid

1,1-diphenyl-2-phosphonoethanesulfonic acid (PubChem CID 88643151) has the molecular formula C14H15O6PS and a molecular weight of 342.31 g/mol. Its IUPAC name is 1,1-diphenyl-2-phosphonoethanesulfonic acid.

Molecular Properties

Compound Name1,1-diphenyl-2-phosphonoethanesulfonic acid
PubChem CID88643151
Molecular FormulaC14H15O6PS
Molecular Weight342.31 g/mol
Exact Mass342.03
IUPAC Name1,1-diphenyl-2-phosphonoethanesulfonic acid
SMILESO=P(O)(O)CC(c1ccccc1)(c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C14H15O6PS/c15-21(16,17)11-14(22(18,19)20,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2,(H2,15,16,17)(H,18,19,20)
InChIKeyIBFDMANMPJOLBA-UHFFFAOYSA-N
XLogP2.00
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-phenylethane-1,1-disulfonic acid
CID 141098795
(1,1,2,2-tetraphenyl-2-phosphonoethyl)phosphonic acid
CID 23199837
[4-[phenyl-bis[4-(phosphonomethyl)phenyl]methyl]phenyl]methylphosphonic acid
CID 91175176
lithium;tert-butylbenzene;hydride;sulfuric acid
CID 173469295
tert-butylbenzene;sulfuric acid;hydrochloride
CID 175109933
[(1S)-1-chloro-1-phenylethyl]phosphonic acid
CID 129361633
(1-hydroxy-2,2-diphenylethyl)phosphonic acid;trifluoromethanesulfonic acid
CID 161423023
bis(1-phenylpropane-1,1-diol);phosphoric acid
CID 175284612
1-(dimethylamino)-1-phenylethanesulfonic acid
CID 174528406
CID 158293488
CID 158293488
hydrazine;sulfuric acid;trifluoromethylbenzene
CID 174887305
2-(carboxymethylamino)-2-phenyl-2-sulfoacetic acid
CID 174349470

Frequently Asked Questions

What is the IUPAC name of 1,1-diphenyl-2-phosphonoethanesulfonic acid?
The IUPAC name of 1,1-diphenyl-2-phosphonoethanesulfonic acid (CID 88643151) is 1,1-diphenyl-2-phosphonoethanesulfonic acid.
What is the SMILES notation for 1,1-diphenyl-2-phosphonoethanesulfonic acid?
The canonical SMILES for 1,1-diphenyl-2-phosphonoethanesulfonic acid is O=P(O)(O)CC(c1ccccc1)(c1ccccc1)S(=O)(=O)O.
What is the InChIKey of 1,1-diphenyl-2-phosphonoethanesulfonic acid?
The InChIKey is IBFDMANMPJOLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15O6PS/c15-21(16,17)11-14(22(18,19)20,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2,(H2,15,16,17)(H,18,19,20).
What are the key properties of 1,1-diphenyl-2-phosphonoethanesulfonic acid?
1,1-diphenyl-2-phosphonoethanesulfonic acid has a molecular weight of 342.31 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diphenyl-2-phosphonoethanesulfonic acid is sourced from PubChem (CID 88643151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).