3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonic acid;tetraphenylphosphanium

C36H34O9PS+ — CID 87592821

IUPAC3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonic acid;tetraphenylphosphanium
SMILESO=C(OCCO)c1cc(C(=O)OCCO)cc(S(=O)(=O)O)c1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20P.C12H14O9S/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;13-1-3-20-11(15)8-5-9(12(16)21-4-2-14)7-10(6-8)22(17,18)19/h1-20H;5-7,13-14H,1-4H2,(H,17,18,19)/q+1;
InChIKeyYRUPCSWZCGCUJC-UHFFFAOYSA-N
MW673.70 g/mol
LogP3.54
Rot. Bonds11

About 3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonic acid;tetraphenylphosphanium

3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonic acid;tetraphenylphosphanium (PubChem CID 87592821) has the molecular formula C36H34O9PS+ and a molecular weight of 673.70 g/mol. Its IUPAC name is 3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonic acid;tetraphenylphosphanium.

Molecular Properties

Compound Name3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonic acid;tetraphenylphosphanium
PubChem CID87592821
Molecular FormulaC36H34O9PS+
Molecular Weight673.70 g/mol
Exact Mass673.17
IUPAC Name3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonic acid;tetraphenylphosphanium
SMILESO=C(OCCO)c1cc(C(=O)OCCO)cc(S(=O)(=O)O)c1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20P.C12H14O9S/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;13-1-3-20-11(15)8-5-9(12(16)21-4-2-14)7-10(6-8)22(17,18)19/h1-20H;5-7,13-14H,1-4H2,(H,17,18,19)/q+1;
InChIKeyYRUPCSWZCGCUJC-UHFFFAOYSA-N
XLogP3.54
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.70
LogP ≤ 53.54
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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Related Compounds

CID 57489105
CID 57489105
3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate;methyl(triphenyl)phosphanium
CID 159582931
potassium 3-(2-hydroxyethoxycarbonyl)-5-sulfobenzoate
CID 141132154
3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-5-sulfobenzoate
CID 18798115
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-(2-hydroxyethoxy)ethanol;5-sulfobenzene-1,3-dicarboxylic acid;tetraphenylazanium
CID 175170721
benzene-1,3-dicarboxylic acid;2-(2-hydroxyethoxy)ethanol;5-sulfobenzene-1,3-dicarboxylic acid;terephthalic acid
CID 173396773
lithium;3,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride
CID 174500034
3,5-bis[(3-fluoro-3-hydroxypropoxy)carbonyl]benzenesulfonic acid
CID 121444704
2-[3-(carboxymethoxycarbonyl)-5-sulfobenzoyl]oxyacetic acid
CID 54530923
3-methoxycarbonylbenzenesulfonic acid;tetraphenylphosphanium
CID 87593722

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonic acid;tetraphenylphosphanium?
The IUPAC name of 3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonic acid;tetraphenylphosphanium (CID 87592821) is 3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonic acid;tetraphenylphosphanium.
What is the SMILES notation for 3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonic acid;tetraphenylphosphanium?
The canonical SMILES for 3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonic acid;tetraphenylphosphanium is O=C(OCCO)c1cc(C(=O)OCCO)cc(S(=O)(=O)O)c1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonic acid;tetraphenylphosphanium?
The InChIKey is YRUPCSWZCGCUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20P.C12H14O9S/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;13-1-3-20-11(15)8-5-9(12(16)21-4-2-14)7-10(6-8)22(17,18)19/h1-20H;5-7,13-14H,1-4H2,(H,17,18,19)/q+1;.
What are the key properties of 3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonic acid;tetraphenylphosphanium?
3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonic acid;tetraphenylphosphanium has a molecular weight of 673.70 g/mol, XLogP of 3.54, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonic acid;tetraphenylphosphanium is sourced from PubChem (CID 87592821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).