benzenesulfonic acid;3-methoxycarbonylbenzoic acid;(2-methylphenyl)-diphenylphosphane

C34H31O7PS — CID 175689960

IUPACbenzenesulfonic acid;3-methoxycarbonylbenzoic acid;(2-methylphenyl)-diphenylphosphane
SMILESCOC(=O)c1cccc(C(=O)O)c1.Cc1ccccc1P(c1ccccc1)c1ccccc1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C19H17P.C9H8O4.C6H6O3S/c1-16-10-8-9-15-19(16)20(17-11-4-2-5-12-17)18-13-6-3-7-14-18;1-13-9(12)7-4-2-3-6(5-7)8(10)11;7-10(8,9)6-4-2-1-3-5-6/h2-15H,1H3;2-5H,1H3,(H,10,11);1-5H,(H,7,8,9)
InChIKeySSQWUBOJBOXKGH-UHFFFAOYSA-N
MW614.66 g/mol
LogP5.86
Rot. Bonds6

About benzenesulfonic acid;3-methoxycarbonylbenzoic acid;(2-methylphenyl)-diphenylphosphane

benzenesulfonic acid;3-methoxycarbonylbenzoic acid;(2-methylphenyl)-diphenylphosphane (PubChem CID 175689960) has the molecular formula C34H31O7PS and a molecular weight of 614.66 g/mol. Its IUPAC name is benzenesulfonic acid;3-methoxycarbonylbenzoic acid;(2-methylphenyl)-diphenylphosphane.

Molecular Properties

Compound Namebenzenesulfonic acid;3-methoxycarbonylbenzoic acid;(2-methylphenyl)-diphenylphosphane
PubChem CID175689960
Molecular FormulaC34H31O7PS
Molecular Weight614.66 g/mol
Exact Mass614.15
IUPAC Namebenzenesulfonic acid;3-methoxycarbonylbenzoic acid;(2-methylphenyl)-diphenylphosphane
SMILESCOC(=O)c1cccc(C(=O)O)c1.Cc1ccccc1P(c1ccccc1)c1ccccc1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C19H17P.C9H8O4.C6H6O3S/c1-16-10-8-9-15-19(16)20(17-11-4-2-5-12-17)18-13-6-3-7-14-18;1-13-9(12)7-4-2-3-6(5-7)8(10)11;7-10(8,9)6-4-2-1-3-5-6/h2-15H,1H3;2-5H,1H3,(H,10,11);1-5H,(H,7,8,9)
InChIKeySSQWUBOJBOXKGH-UHFFFAOYSA-N
XLogP5.86
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.66
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-methoxycarbonylbenzenesulfonic acid;tetraphenylphosphanium
CID 87593722
3-diphenylphosphanyl-4-methylbenzenesulfonic acid
CID 57230393
CID 70265363
CID 70265363
4-(3-methoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 175290504
dimethyl benzene-1,2-dicarboxylate;dimethyl benzene-1,3-dicarboxylate;terephthalic acid
CID 67578503
CID 87378552
CID 87378552
CID 159558349
CID 159558349
methyl 3-methylsulfonylbenzoate
CID 6432252
ethane;3-methoxycarbonylbenzoic acid;7-methoxycarbonylnaphthalene-2-carboxylic acid
CID 144908401
methyl 3-acetylbenzoate
CID 15094405
benzene-1,3-dicarboxylic acid;3-(3-carboxybenzoyl)oxycarbonylbenzoic acid
CID 87877872
acetic acid;benzenesulfonic acid;methanesulfonic acid
CID 23154555

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;3-methoxycarbonylbenzoic acid;(2-methylphenyl)-diphenylphosphane?
The IUPAC name of benzenesulfonic acid;3-methoxycarbonylbenzoic acid;(2-methylphenyl)-diphenylphosphane (CID 175689960) is benzenesulfonic acid;3-methoxycarbonylbenzoic acid;(2-methylphenyl)-diphenylphosphane.
What is the SMILES notation for benzenesulfonic acid;3-methoxycarbonylbenzoic acid;(2-methylphenyl)-diphenylphosphane?
The canonical SMILES for benzenesulfonic acid;3-methoxycarbonylbenzoic acid;(2-methylphenyl)-diphenylphosphane is COC(=O)c1cccc(C(=O)O)c1.Cc1ccccc1P(c1ccccc1)c1ccccc1.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;3-methoxycarbonylbenzoic acid;(2-methylphenyl)-diphenylphosphane?
The InChIKey is SSQWUBOJBOXKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17P.C9H8O4.C6H6O3S/c1-16-10-8-9-15-19(16)20(17-11-4-2-5-12-17)18-13-6-3-7-14-18;1-13-9(12)7-4-2-3-6(5-7)8(10)11;7-10(8,9)6-4-2-1-3-5-6/h2-15H,1H3;2-5H,1H3,(H,10,11);1-5H,(H,7,8,9).
What are the key properties of benzenesulfonic acid;3-methoxycarbonylbenzoic acid;(2-methylphenyl)-diphenylphosphane?
benzenesulfonic acid;3-methoxycarbonylbenzoic acid;(2-methylphenyl)-diphenylphosphane has a molecular weight of 614.66 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;3-methoxycarbonylbenzoic acid;(2-methylphenyl)-diphenylphosphane is sourced from PubChem (CID 175689960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).