bis[4-(carboxymethoxy)phenyl]-methyl-phenylphosphanium;5-hydroxy-2-methylbenzenesulfonate

C30H29O10PS — CID 88636391

IUPACbis[4-(carboxymethoxy)phenyl]-methyl-phenylphosphanium;5-hydroxy-2-methylbenzenesulfonate
SMILESC[P+](c1ccccc1)(c1ccc(OCC(=O)O)cc1)c1ccc(OCC(=O)O)cc1.Cc1ccc(O)cc1S(=O)(=O)[O-]
InChIInChI=1S/C23H21O6P.C7H8O4S/c1-30(19-5-3-2-4-6-19,20-11-7-17(8-12-20)28-15-22(24)25)21-13-9-18(10-14-21)29-16-23(26)27;1-5-2-3-6(8)4-7(5)12(9,10)11/h2-14H,15-16H2,1H3,(H-,24,25,26,27);2-4,8H,1H3,(H,9,10,11)
InChIKeyWGRLLIWHQPHDIT-UHFFFAOYSA-N
MW612.59 g/mol
LogP3.14
Rot. Bonds10

About bis[4-(carboxymethoxy)phenyl]-methyl-phenylphosphanium;5-hydroxy-2-methylbenzenesulfonate

bis[4-(carboxymethoxy)phenyl]-methyl-phenylphosphanium;5-hydroxy-2-methylbenzenesulfonate (PubChem CID 88636391) has the molecular formula C30H29O10PS and a molecular weight of 612.59 g/mol. Its IUPAC name is bis[4-(carboxymethoxy)phenyl]-methyl-phenylphosphanium;5-hydroxy-2-methylbenzenesulfonate.

Molecular Properties

Compound Namebis[4-(carboxymethoxy)phenyl]-methyl-phenylphosphanium;5-hydroxy-2-methylbenzenesulfonate
PubChem CID88636391
Molecular FormulaC30H29O10PS
Molecular Weight612.59 g/mol
Exact Mass612.12
IUPAC Namebis[4-(carboxymethoxy)phenyl]-methyl-phenylphosphanium;5-hydroxy-2-methylbenzenesulfonate
SMILESC[P+](c1ccccc1)(c1ccc(OCC(=O)O)cc1)c1ccc(OCC(=O)O)cc1.Cc1ccc(O)cc1S(=O)(=O)[O-]
InChIInChI=1S/C23H21O6P.C7H8O4S/c1-30(19-5-3-2-4-6-19,20-11-7-17(8-12-20)28-15-22(24)25)21-13-9-18(10-14-21)29-16-23(26)27;1-5-2-3-6(8)4-7(5)12(9,10)11/h2-14H,15-16H2,1H3,(H-,24,25,26,27);2-4,8H,1H3,(H,9,10,11)
InChIKeyWGRLLIWHQPHDIT-UHFFFAOYSA-N
XLogP3.14
TPSA170.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.59
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[4-(carboxymethoxy)phenyl]-methyl-phenylphosphanium;5-hydroxy-2-methylbenzenesulfonate?
The IUPAC name of bis[4-(carboxymethoxy)phenyl]-methyl-phenylphosphanium;5-hydroxy-2-methylbenzenesulfonate (CID 88636391) is bis[4-(carboxymethoxy)phenyl]-methyl-phenylphosphanium;5-hydroxy-2-methylbenzenesulfonate.
What is the SMILES notation for bis[4-(carboxymethoxy)phenyl]-methyl-phenylphosphanium;5-hydroxy-2-methylbenzenesulfonate?
The canonical SMILES for bis[4-(carboxymethoxy)phenyl]-methyl-phenylphosphanium;5-hydroxy-2-methylbenzenesulfonate is C[P+](c1ccccc1)(c1ccc(OCC(=O)O)cc1)c1ccc(OCC(=O)O)cc1.Cc1ccc(O)cc1S(=O)(=O)[O-].
What is the InChIKey of bis[4-(carboxymethoxy)phenyl]-methyl-phenylphosphanium;5-hydroxy-2-methylbenzenesulfonate?
The InChIKey is WGRLLIWHQPHDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21O6P.C7H8O4S/c1-30(19-5-3-2-4-6-19,20-11-7-17(8-12-20)28-15-22(24)25)21-13-9-18(10-14-21)29-16-23(26)27;1-5-2-3-6(8)4-7(5)12(9,10)11/h2-14H,15-16H2,1H3,(H-,24,25,26,27);2-4,8H,1H3,(H,9,10,11).
What are the key properties of bis[4-(carboxymethoxy)phenyl]-methyl-phenylphosphanium;5-hydroxy-2-methylbenzenesulfonate?
bis[4-(carboxymethoxy)phenyl]-methyl-phenylphosphanium;5-hydroxy-2-methylbenzenesulfonate has a molecular weight of 612.59 g/mol, XLogP of 3.14, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(carboxymethoxy)phenyl]-methyl-phenylphosphanium;5-hydroxy-2-methylbenzenesulfonate is sourced from PubChem (CID 88636391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).