3,5-bis[2-(2-hydroxyethoxy)ethoxycarbonyl]benzenesulfonate;methyl(triphenyl)phosphanium

C35H39O11PS — CID 159798659

IUPAC3,5-bis[2-(2-hydroxyethoxy)ethoxycarbonyl]benzenesulfonate;methyl(triphenyl)phosphanium
SMILESC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C(OCCOCCO)c1cc(C(=O)OCCOCCO)cc(S(=O)(=O)[O-])c1
InChIInChI=1S/C19H18P.C16H22O11S/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;17-1-3-24-5-7-26-15(19)12-9-13(11-14(10-12)28(21,22)23)16(20)27-8-6-25-4-2-18/h2-16H,1H3;9-11,17-18H,1-8H2,(H,21,22,23)/q+1;/p-1
InChIKeyNJMPPEXDSUCFKJ-UHFFFAOYSA-M
MW698.73 g/mol
LogP2.53
Rot. Bonds16

About 3,5-bis[2-(2-hydroxyethoxy)ethoxycarbonyl]benzenesulfonate;methyl(triphenyl)phosphanium

3,5-bis[2-(2-hydroxyethoxy)ethoxycarbonyl]benzenesulfonate;methyl(triphenyl)phosphanium (PubChem CID 159798659) has the molecular formula C35H39O11PS and a molecular weight of 698.73 g/mol. Its IUPAC name is 3,5-bis[2-(2-hydroxyethoxy)ethoxycarbonyl]benzenesulfonate;methyl(triphenyl)phosphanium.

Molecular Properties

Compound Name3,5-bis[2-(2-hydroxyethoxy)ethoxycarbonyl]benzenesulfonate;methyl(triphenyl)phosphanium
PubChem CID159798659
Molecular FormulaC35H39O11PS
Molecular Weight698.73 g/mol
Exact Mass698.20
IUPAC Name3,5-bis[2-(2-hydroxyethoxy)ethoxycarbonyl]benzenesulfonate;methyl(triphenyl)phosphanium
SMILESC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C(OCCOCCO)c1cc(C(=O)OCCOCCO)cc(S(=O)(=O)[O-])c1
InChIInChI=1S/C19H18P.C16H22O11S/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;17-1-3-24-5-7-26-15(19)12-9-13(11-14(10-12)28(21,22)23)16(20)27-8-6-25-4-2-18/h2-16H,1H3;9-11,17-18H,1-8H2,(H,21,22,23)/q+1;/p-1
InChIKeyNJMPPEXDSUCFKJ-UHFFFAOYSA-M
XLogP2.53
TPSA168.72 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.73
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3,5-bis[2-(2-hydroxyethoxy)ethoxycarbonyl]benzenesulfonate;methyl(triphenyl)phosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]benzenesulfonate;methyl(triphenyl)phosphanium
CID 159438976
3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate;methyl(triphenyl)phosphanium
CID 159582931
3,5-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]benzenesulfonate
CID 58982223
3,5-bis(2-hydroxypropoxycarbonyl)benzenesulfonate;methyl(triphenyl)phosphanium
CID 160726005
3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonic acid;tetraphenylphosphanium
CID 87592821
magnesium bis(3,5-bis(3-methylbutoxycarbonyl)benzenesulfonate)
CID 87698263
3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-5-sulfobenzoate
CID 18798115
potassium;sodium;pentakis(3-acetyl-5-(2-methoxyethoxycarbonyl)benzenesulfonate);methane
CID 160653744
2-hydroxyethyl(triphenyl)phosphanium;4-(2-hydroxypropoxycarbonyl)benzenesulfonate
CID 87481708
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-sulfanylbenzoate
CID 71446016
2-(3-methylbutoxy)ethyl benzoate
CID 140608731
4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[2-(2-hydroxyethoxy)ethoxycarbonyl]benzenesulfonate;methyl(triphenyl)phosphanium?
The IUPAC name of 3,5-bis[2-(2-hydroxyethoxy)ethoxycarbonyl]benzenesulfonate;methyl(triphenyl)phosphanium (CID 159798659) is 3,5-bis[2-(2-hydroxyethoxy)ethoxycarbonyl]benzenesulfonate;methyl(triphenyl)phosphanium.
What is the SMILES notation for 3,5-bis[2-(2-hydroxyethoxy)ethoxycarbonyl]benzenesulfonate;methyl(triphenyl)phosphanium?
The canonical SMILES for 3,5-bis[2-(2-hydroxyethoxy)ethoxycarbonyl]benzenesulfonate;methyl(triphenyl)phosphanium is C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C(OCCOCCO)c1cc(C(=O)OCCOCCO)cc(S(=O)(=O)[O-])c1.
What is the InChIKey of 3,5-bis[2-(2-hydroxyethoxy)ethoxycarbonyl]benzenesulfonate;methyl(triphenyl)phosphanium?
The InChIKey is NJMPPEXDSUCFKJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H18P.C16H22O11S/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;17-1-3-24-5-7-26-15(19)12-9-13(11-14(10-12)28(21,22)23)16(20)27-8-6-25-4-2-18/h2-16H,1H3;9-11,17-18H,1-8H2,(H,21,22,23)/q+1;/p-1.
What are the key properties of 3,5-bis[2-(2-hydroxyethoxy)ethoxycarbonyl]benzenesulfonate;methyl(triphenyl)phosphanium?
3,5-bis[2-(2-hydroxyethoxy)ethoxycarbonyl]benzenesulfonate;methyl(triphenyl)phosphanium has a molecular weight of 698.73 g/mol, XLogP of 2.53, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[2-(2-hydroxyethoxy)ethoxycarbonyl]benzenesulfonate;methyl(triphenyl)phosphanium is sourced from PubChem (CID 159798659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).