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

C31H31O9PS — CID 159582931

IUPAC3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate;methyl(triphenyl)phosphanium
SMILESC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C(OCCO)c1cc(C(=O)OCCO)cc(S(=O)(=O)[O-])c1
InChIInChI=1S/C19H18P.C12H14O9S/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;13-1-3-20-11(15)8-5-9(12(16)21-4-2-14)7-10(6-8)22(17,18)19/h2-16H,1H3;5-7,13-14H,1-4H2,(H,17,18,19)/q+1;/p-1
InChIKeyMJGATYKGXQGUJD-UHFFFAOYSA-M
MW610.62 g/mol
LogP2.50
Rot. Bonds10

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

3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate;methyl(triphenyl)phosphanium (PubChem CID 159582931) has the molecular formula C31H31O9PS and a molecular weight of 610.62 g/mol. Its IUPAC name is 3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate;methyl(triphenyl)phosphanium.

Molecular Properties

Compound Name3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate;methyl(triphenyl)phosphanium
PubChem CID159582931
Molecular FormulaC31H31O9PS
Molecular Weight610.62 g/mol
Exact Mass610.14
IUPAC Name3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate;methyl(triphenyl)phosphanium
SMILESC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C(OCCO)c1cc(C(=O)OCCO)cc(S(=O)(=O)[O-])c1
InChIInChI=1S/C19H18P.C12H14O9S/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;13-1-3-20-11(15)8-5-9(12(16)21-4-2-14)7-10(6-8)22(17,18)19/h2-16H,1H3;5-7,13-14H,1-4H2,(H,17,18,19)/q+1;/p-1
InChIKeyMJGATYKGXQGUJD-UHFFFAOYSA-M
XLogP2.50
TPSA150.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.62
LogP ≤ 52.50
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-(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
3,5-bis(2-hydroxypropoxycarbonyl)benzenesulfonate;methyl(triphenyl)phosphanium
CID 160726005
3,5-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]benzenesulfonate
CID 58982223
3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonic acid;tetraphenylphosphanium
CID 87592821
magnesium bis(3,5-bis(3-methylbutoxycarbonyl)benzenesulfonate)
CID 87698263
CID 57489105
CID 57489105
2-hydroxyethyl(triphenyl)phosphanium;4-(2-hydroxypropoxycarbonyl)benzenesulfonate
CID 87481708
potassium 3-(2-hydroxyethoxycarbonyl)-5-sulfobenzoate
CID 141132154
potassium;sodium;pentakis(3-acetyl-5-(2-methoxyethoxycarbonyl)benzenesulfonate);methane
CID 160653744
benzyl(triphenyl)phosphanium;3,5-dicarboxybenzenesulfonate
CID 87600795
sodium 3-butoxycarbonylbenzenesulfonate
CID 23704490

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate;methyl(triphenyl)phosphanium?
The IUPAC name of 3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate;methyl(triphenyl)phosphanium (CID 159582931) is 3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate;methyl(triphenyl)phosphanium.
What is the SMILES notation for 3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate;methyl(triphenyl)phosphanium?
The canonical SMILES for 3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate;methyl(triphenyl)phosphanium is C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C(OCCO)c1cc(C(=O)OCCO)cc(S(=O)(=O)[O-])c1.
What is the InChIKey of 3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate;methyl(triphenyl)phosphanium?
The InChIKey is MJGATYKGXQGUJD-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H18P.C12H14O9S/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;13-1-3-20-11(15)8-5-9(12(16)21-4-2-14)7-10(6-8)22(17,18)19/h2-16H,1H3;5-7,13-14H,1-4H2,(H,17,18,19)/q+1;/p-1.
What are the key properties of 3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate;methyl(triphenyl)phosphanium?
3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate;methyl(triphenyl)phosphanium has a molecular weight of 610.62 g/mol, XLogP of 2.50, 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-hydroxyethoxycarbonyl)benzenesulfonate;methyl(triphenyl)phosphanium is sourced from PubChem (CID 159582931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).