3-diphenylphosphanyl-4-methylbenzenesulfonic acid

C19H17O3PS — CID 57230393

IUPAC3-diphenylphosphanyl-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H17O3PS/c1-15-12-13-18(24(20,21)22)14-19(15)23(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14H,1H3,(H,20,21,22)
InChIKeyMRNSHGHTTOSOFS-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.00
Rot. Bonds4

About 3-diphenylphosphanyl-4-methylbenzenesulfonic acid

3-diphenylphosphanyl-4-methylbenzenesulfonic acid (PubChem CID 57230393) has the molecular formula C19H17O3PS and a molecular weight of 356.38 g/mol. Its IUPAC name is 3-diphenylphosphanyl-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-diphenylphosphanyl-4-methylbenzenesulfonic acid
PubChem CID57230393
Molecular FormulaC19H17O3PS
Molecular Weight356.38 g/mol
Exact Mass356.06
IUPAC Name3-diphenylphosphanyl-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H17O3PS/c1-15-12-13-18(24(20,21)22)14-19(15)23(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14H,1H3,(H,20,21,22)
InChIKeyMRNSHGHTTOSOFS-UHFFFAOYSA-N
XLogP3.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

diazanium;4-methyl-3-[(2-methyl-5-sulfonatophenyl)-phenylphosphanyl]benzenesulfonate
CID 118690082
4-[phenyl-(4-sulfophenyl)phosphanyl]benzenesulfonic acid
CID 4303689
3-diphenylphosphanyl-4-methylbenzenesulfonate;triethylazanium
CID 118689812
azane;3-[phenyl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid
CID 173085808
4-diphenylphosphanylbenzenesulfonic acid;methylsulfinylmethane;hydrate
CID 118878602
benzenesulfonic acid;3-methoxycarbonylbenzoic acid;(2-methylphenyl)-diphenylphosphane
CID 175689960
3,4-dimethylbenzenesulfonic acid;iron
CID 174654800
3,4-dimethylbenzenesulfonic acid;hydrate
CID 155773835
benzene;4-methylbenzenesulfonic acid
CID 22637252
calcium;3,4-dimethylbenzenesulfonic acid;hydride
CID 173320059
benzenesulfonic acid
CID 87196622
4-(1-hydroxyethoxy)benzenesulfonic acid;triphenylphosphane
CID 173357078

Frequently Asked Questions

What is the IUPAC name of 3-diphenylphosphanyl-4-methylbenzenesulfonic acid?
The IUPAC name of 3-diphenylphosphanyl-4-methylbenzenesulfonic acid (CID 57230393) is 3-diphenylphosphanyl-4-methylbenzenesulfonic acid.
What is the SMILES notation for 3-diphenylphosphanyl-4-methylbenzenesulfonic acid?
The canonical SMILES for 3-diphenylphosphanyl-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1P(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-diphenylphosphanyl-4-methylbenzenesulfonic acid?
The InChIKey is MRNSHGHTTOSOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17O3PS/c1-15-12-13-18(24(20,21)22)14-19(15)23(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14H,1H3,(H,20,21,22).
What are the key properties of 3-diphenylphosphanyl-4-methylbenzenesulfonic acid?
3-diphenylphosphanyl-4-methylbenzenesulfonic acid has a molecular weight of 356.38 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diphenylphosphanyl-4-methylbenzenesulfonic acid is sourced from PubChem (CID 57230393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).