potassium 2-(diphenylphosphanylmethyl)benzenesulfonate

C19H16KO3PS — CID 59163443

IUPACpotassium 2-(diphenylphosphanylmethyl)benzenesulfonate
SMILESO=S(=O)([O-])c1ccccc1CP(c1ccccc1)c1ccccc1.[K+]
InChIInChI=1S/C19H17O3PS.K/c20-24(21,22)19-14-8-7-9-16(19)15-23(17-10-3-1-4-11-17)18-12-5-2-6-13-18;/h1-14H,15H2,(H,20,21,22);/q;+1/p-1
InChIKeyKKGMGPFYHKHECQ-UHFFFAOYSA-M
MW394.47 g/mol
LogP0.23
Rot. Bonds5

About potassium 2-(diphenylphosphanylmethyl)benzenesulfonate

potassium 2-(diphenylphosphanylmethyl)benzenesulfonate (PubChem CID 59163443) has the molecular formula C19H16KO3PS and a molecular weight of 394.47 g/mol. Its IUPAC name is potassium 2-(diphenylphosphanylmethyl)benzenesulfonate.

Molecular Properties

Compound Namepotassium 2-(diphenylphosphanylmethyl)benzenesulfonate
PubChem CID59163443
Molecular FormulaC19H16KO3PS
Molecular Weight394.47 g/mol
Exact Mass394.02
IUPAC Namepotassium 2-(diphenylphosphanylmethyl)benzenesulfonate
SMILESO=S(=O)([O-])c1ccccc1CP(c1ccccc1)c1ccccc1.[K+]
InChIInChI=1S/C19H17O3PS.K/c20-24(21,22)19-14-8-7-9-16(19)15-23(17-10-3-1-4-11-17)18-12-5-2-6-13-18;/h1-14H,15H2,(H,20,21,22);/q;+1/p-1
InChIKeyKKGMGPFYHKHECQ-UHFFFAOYSA-M
XLogP0.23
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 50.23
H-Bond Donors ≤ 50
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

2-(diphenylphosphanylmethyl)benzenesulfonic acid
CID 59163444
ditert-butyl-[[2-(diphenylphosphanylmethyl)phenyl]methyl]phosphane
CID 87241692
potassium 2-heptacosylbenzenesulfonate
CID 101306322
potassium 2-heptatriacontylbenzenesulfonate
CID 101306496
2-prop-2-enylbenzenesulfonate;rubidium(1+)
CID 140773324
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
sodium 2-[1,3-bis(diphenylphosphanyl)propan-2-yloxycarbonyl]benzenesulfonate
CID 59163479
sodium 2-(3-methylbutyl)benzenesulfonate
CID 156759154
2-dodecylbenzenesulfonate;tetraphenylphosphanium
CID 22098011
tripotassium;benzene-1,2,3-trisulfonate
CID 139908271
sodium 2-heptatriacontylbenzenesulfonate
CID 101306498
magnesium bis(2-triacontylbenzenesulfonate)
CID 101306377

Frequently Asked Questions

What is the IUPAC name of potassium 2-(diphenylphosphanylmethyl)benzenesulfonate?
The IUPAC name of potassium 2-(diphenylphosphanylmethyl)benzenesulfonate (CID 59163443) is potassium 2-(diphenylphosphanylmethyl)benzenesulfonate.
What is the SMILES notation for potassium 2-(diphenylphosphanylmethyl)benzenesulfonate?
The canonical SMILES for potassium 2-(diphenylphosphanylmethyl)benzenesulfonate is O=S(=O)([O-])c1ccccc1CP(c1ccccc1)c1ccccc1.[K+].
What is the InChIKey of potassium 2-(diphenylphosphanylmethyl)benzenesulfonate?
The InChIKey is KKGMGPFYHKHECQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17O3PS.K/c20-24(21,22)19-14-8-7-9-16(19)15-23(17-10-3-1-4-11-17)18-12-5-2-6-13-18;/h1-14H,15H2,(H,20,21,22);/q;+1/p-1.
What are the key properties of potassium 2-(diphenylphosphanylmethyl)benzenesulfonate?
potassium 2-(diphenylphosphanylmethyl)benzenesulfonate has a molecular weight of 394.47 g/mol, XLogP of 0.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-(diphenylphosphanylmethyl)benzenesulfonate is sourced from PubChem (CID 59163443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).