3,5-bis(2-hydroxypropoxycarbonyl)benzenesulfonate;methyl(triphenyl)phosphanium

C33H35O9PS — CID 160726005

IUPAC3,5-bis(2-hydroxypropoxycarbonyl)benzenesulfonate;methyl(triphenyl)phosphanium
SMILESCC(O)COC(=O)c1cc(C(=O)OCC(C)O)cc(S(=O)(=O)[O-])c1.C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H18P.C14H18O9S/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-8(15)6-22-13(17)10-3-11(14(18)23-7-9(2)16)5-12(4-10)24(19,20)21/h2-16H,1H3;3-5,8-9,15-16H,6-7H2,1-2H3,(H,19,20,21)/q+1;/p-1
InChIKeyRTSHWISIZAYERG-UHFFFAOYSA-M
MW638.67 g/mol
LogP3.28
Rot. Bonds10

About 3,5-bis(2-hydroxypropoxycarbonyl)benzenesulfonate;methyl(triphenyl)phosphanium

3,5-bis(2-hydroxypropoxycarbonyl)benzenesulfonate;methyl(triphenyl)phosphanium (PubChem CID 160726005) has the molecular formula C33H35O9PS and a molecular weight of 638.67 g/mol. Its IUPAC name is 3,5-bis(2-hydroxypropoxycarbonyl)benzenesulfonate;methyl(triphenyl)phosphanium.

Molecular Properties

Compound Name3,5-bis(2-hydroxypropoxycarbonyl)benzenesulfonate;methyl(triphenyl)phosphanium
PubChem CID160726005
Molecular FormulaC33H35O9PS
Molecular Weight638.67 g/mol
Exact Mass638.17
IUPAC Name3,5-bis(2-hydroxypropoxycarbonyl)benzenesulfonate;methyl(triphenyl)phosphanium
SMILESCC(O)COC(=O)c1cc(C(=O)OCC(C)O)cc(S(=O)(=O)[O-])c1.C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H18P.C14H18O9S/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-8(15)6-22-13(17)10-3-11(14(18)23-7-9(2)16)5-12(4-10)24(19,20)21/h2-16H,1H3;3-5,8-9,15-16H,6-7H2,1-2H3,(H,19,20,21)/q+1;/p-1
InChIKeyRTSHWISIZAYERG-UHFFFAOYSA-M
XLogP3.28
TPSA150.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.67
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-hydroxyethoxycarbonyl)benzenesulfonate;methyl(triphenyl)phosphanium
CID 159582931
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
2-hydroxyethyl(triphenyl)phosphanium;4-(2-hydroxypropoxycarbonyl)benzenesulfonate
CID 87481708
magnesium bis(3,5-bis(3-methylbutoxycarbonyl)benzenesulfonate)
CID 87698263
2-hydroxyethyl(triphenyl)phosphanium;3-(2-hydroxy-3-phenoxypropoxy)carbonylbenzenesulfonate
CID 87482724
3,5-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]benzenesulfonate
CID 58982223
benzyl(triphenyl)phosphanium;3,5-dicarboxybenzenesulfonate
CID 87600795
1-benzoyloxypropan-2-yl(trimethyl)azanium
CID 24833435
5-sulfonatobenzene-1,3-dicarboxylate;tris(tetramethylphosphanium)
CID 18764713
lithium 3-ethoxycarbonylbenzenesulfonate
CID 161286233
3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonic acid;tetraphenylphosphanium
CID 87592821

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(2-hydroxypropoxycarbonyl)benzenesulfonate;methyl(triphenyl)phosphanium?
The IUPAC name of 3,5-bis(2-hydroxypropoxycarbonyl)benzenesulfonate;methyl(triphenyl)phosphanium (CID 160726005) is 3,5-bis(2-hydroxypropoxycarbonyl)benzenesulfonate;methyl(triphenyl)phosphanium.
What is the SMILES notation for 3,5-bis(2-hydroxypropoxycarbonyl)benzenesulfonate;methyl(triphenyl)phosphanium?
The canonical SMILES for 3,5-bis(2-hydroxypropoxycarbonyl)benzenesulfonate;methyl(triphenyl)phosphanium is CC(O)COC(=O)c1cc(C(=O)OCC(C)O)cc(S(=O)(=O)[O-])c1.C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3,5-bis(2-hydroxypropoxycarbonyl)benzenesulfonate;methyl(triphenyl)phosphanium?
The InChIKey is RTSHWISIZAYERG-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H18P.C14H18O9S/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-8(15)6-22-13(17)10-3-11(14(18)23-7-9(2)16)5-12(4-10)24(19,20)21/h2-16H,1H3;3-5,8-9,15-16H,6-7H2,1-2H3,(H,19,20,21)/q+1;/p-1.
What are the key properties of 3,5-bis(2-hydroxypropoxycarbonyl)benzenesulfonate;methyl(triphenyl)phosphanium?
3,5-bis(2-hydroxypropoxycarbonyl)benzenesulfonate;methyl(triphenyl)phosphanium has a molecular weight of 638.67 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(2-hydroxypropoxycarbonyl)benzenesulfonate;methyl(triphenyl)phosphanium is sourced from PubChem (CID 160726005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).