2-hydroxyethyl(triphenyl)phosphanium;3-(2-hydroxy-3-phenoxypropoxy)carbonylbenzenesulfonate

C36H35O8PS — CID 87482724

IUPAC2-hydroxyethyl(triphenyl)phosphanium;3-(2-hydroxy-3-phenoxypropoxy)carbonylbenzenesulfonate
SMILESO=C(OCC(O)COc1ccccc1)c1cccc(S(=O)(=O)[O-])c1.OCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H20OP.C16H16O7S/c21-16-17-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;17-13(10-22-14-6-2-1-3-7-14)11-23-16(18)12-5-4-8-15(9-12)24(19,20)21/h1-15,21H,16-17H2;1-9,13,17H,10-11H2,(H,19,20,21)/q+1;/p-1
InChIKeyXZIJWIDVFLZKLL-UHFFFAOYSA-M
MW658.71 g/mol
LogP4.16
Rot. Bonds12

About 2-hydroxyethyl(triphenyl)phosphanium;3-(2-hydroxy-3-phenoxypropoxy)carbonylbenzenesulfonate

2-hydroxyethyl(triphenyl)phosphanium;3-(2-hydroxy-3-phenoxypropoxy)carbonylbenzenesulfonate (PubChem CID 87482724) has the molecular formula C36H35O8PS and a molecular weight of 658.71 g/mol. Its IUPAC name is 2-hydroxyethyl(triphenyl)phosphanium;3-(2-hydroxy-3-phenoxypropoxy)carbonylbenzenesulfonate.

Molecular Properties

Compound Name2-hydroxyethyl(triphenyl)phosphanium;3-(2-hydroxy-3-phenoxypropoxy)carbonylbenzenesulfonate
PubChem CID87482724
Molecular FormulaC36H35O8PS
Molecular Weight658.71 g/mol
Exact Mass658.18
IUPAC Name2-hydroxyethyl(triphenyl)phosphanium;3-(2-hydroxy-3-phenoxypropoxy)carbonylbenzenesulfonate
SMILESO=C(OCC(O)COc1ccccc1)c1cccc(S(=O)(=O)[O-])c1.OCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H20OP.C16H16O7S/c21-16-17-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;17-13(10-22-14-6-2-1-3-7-14)11-23-16(18)12-5-4-8-15(9-12)24(19,20)21/h1-15,21H,16-17H2;1-9,13,17H,10-11H2,(H,19,20,21)/q+1;/p-1
InChIKeyXZIJWIDVFLZKLL-UHFFFAOYSA-M
XLogP4.16
TPSA133.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.71
LogP ≤ 54.16
H-Bond Donors ≤ 52
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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Related Compounds

2-hydroxyethyl(triphenyl)phosphanium;4-(2-hydroxypropoxycarbonyl)benzenesulfonate
CID 87481708
(2-hydroxy-3-phenoxypropyl) naphthalene-2-carboxylate
CID 23569597
(2-hydroxy-3-phenoxypropyl) 4-[4-(2-hydroxy-3-phenoxypropoxy)carbonylphenoxy]benzoate
CID 59866995
lithium 3-ethoxycarbonylbenzenesulfonate
CID 161286233
(2-hydroxy-3-phenoxypropyl) 3,5-dibromo-4-hydroxybenzoate
CID 59017835
(2-hydroxy-3-phenoxypropyl) pyridine-3-carboxylate
CID 11414636
[2-hydroxy-3-[4-[4-[2-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxypropoxy]phenyl]sulfonylphenoxy]propyl] 3,4,5-trihydroxybenzoate
CID 163571118
3,5-bis(2-hydroxypropoxycarbonyl)benzenesulfonate;methyl(triphenyl)phosphanium
CID 160726005
(2-hydroxy-3-phenoxypropyl) 4-tert-butylbenzoate
CID 122466220
3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate;methyl(triphenyl)phosphanium
CID 159582931
sodium (2-hydroxy-3-phenoxypropyl) sulfate
CID 101085810
3-[(2-methoxy-2-oxoethyl)-diphenylphosphaniumyl]benzenesulfonate
CID 25137222

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl(triphenyl)phosphanium;3-(2-hydroxy-3-phenoxypropoxy)carbonylbenzenesulfonate?
The IUPAC name of 2-hydroxyethyl(triphenyl)phosphanium;3-(2-hydroxy-3-phenoxypropoxy)carbonylbenzenesulfonate (CID 87482724) is 2-hydroxyethyl(triphenyl)phosphanium;3-(2-hydroxy-3-phenoxypropoxy)carbonylbenzenesulfonate.
What is the SMILES notation for 2-hydroxyethyl(triphenyl)phosphanium;3-(2-hydroxy-3-phenoxypropoxy)carbonylbenzenesulfonate?
The canonical SMILES for 2-hydroxyethyl(triphenyl)phosphanium;3-(2-hydroxy-3-phenoxypropoxy)carbonylbenzenesulfonate is O=C(OCC(O)COc1ccccc1)c1cccc(S(=O)(=O)[O-])c1.OCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-hydroxyethyl(triphenyl)phosphanium;3-(2-hydroxy-3-phenoxypropoxy)carbonylbenzenesulfonate?
The InChIKey is XZIJWIDVFLZKLL-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H20OP.C16H16O7S/c21-16-17-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;17-13(10-22-14-6-2-1-3-7-14)11-23-16(18)12-5-4-8-15(9-12)24(19,20)21/h1-15,21H,16-17H2;1-9,13,17H,10-11H2,(H,19,20,21)/q+1;/p-1.
What are the key properties of 2-hydroxyethyl(triphenyl)phosphanium;3-(2-hydroxy-3-phenoxypropoxy)carbonylbenzenesulfonate?
2-hydroxyethyl(triphenyl)phosphanium;3-(2-hydroxy-3-phenoxypropoxy)carbonylbenzenesulfonate has a molecular weight of 658.71 g/mol, XLogP of 4.16, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl(triphenyl)phosphanium;3-(2-hydroxy-3-phenoxypropoxy)carbonylbenzenesulfonate is sourced from PubChem (CID 87482724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).