3-methoxycarbonylbenzenesulfonic acid;tetraphenylphosphanium

C32H28O5PS+ — CID 87593722

IUPAC3-methoxycarbonylbenzenesulfonic acid;tetraphenylphosphanium
SMILESCOC(=O)c1cccc(S(=O)(=O)O)c1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20P.C8H8O5S/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-13-8(9)6-3-2-4-7(5-6)14(10,11)12/h1-20H;2-5H,1H3,(H,10,11,12)/q+1;
InChIKeyMAZBWEMFCXPKGH-UHFFFAOYSA-N
MW555.61 g/mol
LogP5.03
Rot. Bonds6

About 3-methoxycarbonylbenzenesulfonic acid;tetraphenylphosphanium

3-methoxycarbonylbenzenesulfonic acid;tetraphenylphosphanium (PubChem CID 87593722) has the molecular formula C32H28O5PS+ and a molecular weight of 555.61 g/mol. Its IUPAC name is 3-methoxycarbonylbenzenesulfonic acid;tetraphenylphosphanium.

Molecular Properties

Compound Name3-methoxycarbonylbenzenesulfonic acid;tetraphenylphosphanium
PubChem CID87593722
Molecular FormulaC32H28O5PS+
Molecular Weight555.61 g/mol
Exact Mass555.14
IUPAC Name3-methoxycarbonylbenzenesulfonic acid;tetraphenylphosphanium
SMILESCOC(=O)c1cccc(S(=O)(=O)O)c1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20P.C8H8O5S/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-13-8(9)6-3-2-4-7(5-6)14(10,11)12/h1-20H;2-5H,1H3,(H,10,11,12)/q+1;
InChIKeyMAZBWEMFCXPKGH-UHFFFAOYSA-N
XLogP5.03
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.61
LogP ≤ 55.03
H-Bond Donors ≤ 51
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

methyl 3-methylsulfonylbenzoate
CID 6432252
(4-methoxycarbonylphenyl)-triphenylphosphanium
CID 19810472
sodium methyl 3-[(3-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate
CID 21124986
CID 87378552
CID 87378552
benzenesulfonic acid;3-methoxycarbonylbenzoic acid;(2-methylphenyl)-diphenylphosphane
CID 175689960
CID 70265363
CID 70265363
methyl 3-(methoxymethylsulfonyl)benzoate
CID 170742316
methyl 3-(2-methylpropylsulfonyl)benzoate
CID 118342719
methyl 3-pyridin-2-ylsulfonylbenzoate
CID 66872637
methyl 3-[2-hydroxypropyl(methyl)sulfamoyl]benzoate
CID 62334814
3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonic acid;tetraphenylphosphanium
CID 87592821
potassium;hydride;3-sulfobenzoic acid
CID 172995739

Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonylbenzenesulfonic acid;tetraphenylphosphanium?
The IUPAC name of 3-methoxycarbonylbenzenesulfonic acid;tetraphenylphosphanium (CID 87593722) is 3-methoxycarbonylbenzenesulfonic acid;tetraphenylphosphanium.
What is the SMILES notation for 3-methoxycarbonylbenzenesulfonic acid;tetraphenylphosphanium?
The canonical SMILES for 3-methoxycarbonylbenzenesulfonic acid;tetraphenylphosphanium is COC(=O)c1cccc(S(=O)(=O)O)c1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-methoxycarbonylbenzenesulfonic acid;tetraphenylphosphanium?
The InChIKey is MAZBWEMFCXPKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20P.C8H8O5S/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-13-8(9)6-3-2-4-7(5-6)14(10,11)12/h1-20H;2-5H,1H3,(H,10,11,12)/q+1;.
What are the key properties of 3-methoxycarbonylbenzenesulfonic acid;tetraphenylphosphanium?
3-methoxycarbonylbenzenesulfonic acid;tetraphenylphosphanium has a molecular weight of 555.61 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonylbenzenesulfonic acid;tetraphenylphosphanium is sourced from PubChem (CID 87593722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).