2-hydroxyethyl(triphenyl)phosphanium;4-(2-hydroxypropoxycarbonyl)benzenesulfonate

C30H31O7PS — CID 87481708

IUPAC2-hydroxyethyl(triphenyl)phosphanium;4-(2-hydroxypropoxycarbonyl)benzenesulfonate
SMILESCC(O)COC(=O)c1ccc(S(=O)(=O)[O-])cc1.OCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H20OP.C10H12O6S/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;1-7(11)6-16-10(12)8-2-4-9(5-3-8)17(13,14)15/h1-15,21H,16-17H2;2-5,7,11H,6H2,1H3,(H,13,14,15)/q+1;/p-1
InChIKeyVCZZHZYUPQFWMA-UHFFFAOYSA-M
MW566.61 g/mol
LogP3.10
Rot. Bonds9

About 2-hydroxyethyl(triphenyl)phosphanium;4-(2-hydroxypropoxycarbonyl)benzenesulfonate

2-hydroxyethyl(triphenyl)phosphanium;4-(2-hydroxypropoxycarbonyl)benzenesulfonate (PubChem CID 87481708) has the molecular formula C30H31O7PS and a molecular weight of 566.61 g/mol. Its IUPAC name is 2-hydroxyethyl(triphenyl)phosphanium;4-(2-hydroxypropoxycarbonyl)benzenesulfonate.

Molecular Properties

Compound Name2-hydroxyethyl(triphenyl)phosphanium;4-(2-hydroxypropoxycarbonyl)benzenesulfonate
PubChem CID87481708
Molecular FormulaC30H31O7PS
Molecular Weight566.61 g/mol
Exact Mass566.15
IUPAC Name2-hydroxyethyl(triphenyl)phosphanium;4-(2-hydroxypropoxycarbonyl)benzenesulfonate
SMILESCC(O)COC(=O)c1ccc(S(=O)(=O)[O-])cc1.OCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H20OP.C10H12O6S/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;1-7(11)6-16-10(12)8-2-4-9(5-3-8)17(13,14)15/h1-15,21H,16-17H2;2-5,7,11H,6H2,1H3,(H,13,14,15)/q+1;/p-1
InChIKeyVCZZHZYUPQFWMA-UHFFFAOYSA-M
XLogP3.10
TPSA123.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.61
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

3,5-bis(2-hydroxypropoxycarbonyl)benzenesulfonate;methyl(triphenyl)phosphanium
CID 160726005
2-hydroxyethyl(triphenyl)phosphanium;3-(2-hydroxy-3-phenoxypropoxy)carbonylbenzenesulfonate
CID 87482724
(3-benzoyloxy-2-methylpropyl) benzoate;ethane-1,2-diol
CID 70529802
3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate;methyl(triphenyl)phosphanium
CID 159582931
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
2-methylpropyl 4-methylsulfonylbenzoate
CID 19433711
3,5-bis[2-(2-hydroxyethoxy)ethoxycarbonyl]benzenesulfonate;methyl(triphenyl)phosphanium
CID 159798659
3,5-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]benzenesulfonate;methyl(triphenyl)phosphanium
CID 159438976
benzenesulfonic acid;(2,4-dihydroxy-6-methylheptyl) benzoate
CID 174781773
3-benzoyloxypropyl(triphenyl)phosphanium;hydrobromide
CID 126958911
2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate
CID 174922501
1-benzoyloxypropan-2-yl(trimethyl)azanium
CID 24833435

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl(triphenyl)phosphanium;4-(2-hydroxypropoxycarbonyl)benzenesulfonate?
The IUPAC name of 2-hydroxyethyl(triphenyl)phosphanium;4-(2-hydroxypropoxycarbonyl)benzenesulfonate (CID 87481708) is 2-hydroxyethyl(triphenyl)phosphanium;4-(2-hydroxypropoxycarbonyl)benzenesulfonate.
What is the SMILES notation for 2-hydroxyethyl(triphenyl)phosphanium;4-(2-hydroxypropoxycarbonyl)benzenesulfonate?
The canonical SMILES for 2-hydroxyethyl(triphenyl)phosphanium;4-(2-hydroxypropoxycarbonyl)benzenesulfonate is CC(O)COC(=O)c1ccc(S(=O)(=O)[O-])cc1.OCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-hydroxyethyl(triphenyl)phosphanium;4-(2-hydroxypropoxycarbonyl)benzenesulfonate?
The InChIKey is VCZZHZYUPQFWMA-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H20OP.C10H12O6S/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;1-7(11)6-16-10(12)8-2-4-9(5-3-8)17(13,14)15/h1-15,21H,16-17H2;2-5,7,11H,6H2,1H3,(H,13,14,15)/q+1;/p-1.
What are the key properties of 2-hydroxyethyl(triphenyl)phosphanium;4-(2-hydroxypropoxycarbonyl)benzenesulfonate?
2-hydroxyethyl(triphenyl)phosphanium;4-(2-hydroxypropoxycarbonyl)benzenesulfonate has a molecular weight of 566.61 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl(triphenyl)phosphanium;4-(2-hydroxypropoxycarbonyl)benzenesulfonate is sourced from PubChem (CID 87481708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).