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

C43H55O15PS — CID 159438976

IUPAC3,5-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]benzenesulfonate;methyl(triphenyl)phosphanium
SMILESC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C(OCCOCCOCCOCCO)c1cc(C(=O)OCCOCCOCCOCCO)cc(S(=O)(=O)[O-])c1
InChIInChI=1S/C24H38O15S.C19H18P/c25-1-3-32-5-7-34-9-11-36-13-15-38-23(27)20-17-21(19-22(18-20)40(29,30)31)24(28)39-16-14-37-12-10-35-8-6-33-4-2-26;1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h17-19,25-26H,1-16H2,(H,29,30,31);2-16H,1H3/q;+1/p-1
InChIKeyLRXVZYLFBQBUOZ-UHFFFAOYSA-M
MW874.94 g/mol
LogP2.60
Rot. Bonds28

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

3,5-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]benzenesulfonate;methyl(triphenyl)phosphanium (PubChem CID 159438976) has the molecular formula C43H55O15PS and a molecular weight of 874.94 g/mol. Its IUPAC name is 3,5-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]benzenesulfonate;methyl(triphenyl)phosphanium.

Molecular Properties

Compound Name3,5-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]benzenesulfonate;methyl(triphenyl)phosphanium
PubChem CID159438976
Molecular FormulaC43H55O15PS
Molecular Weight874.94 g/mol
Exact Mass874.30
IUPAC Name3,5-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]benzenesulfonate;methyl(triphenyl)phosphanium
SMILESC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C(OCCOCCOCCOCCO)c1cc(C(=O)OCCOCCOCCOCCO)cc(S(=O)(=O)[O-])c1
InChIInChI=1S/C24H38O15S.C19H18P/c25-1-3-32-5-7-34-9-11-36-13-15-38-23(27)20-17-21(19-22(18-20)40(29,30)31)24(28)39-16-14-37-12-10-35-8-6-33-4-2-26;1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h17-19,25-26H,1-16H2,(H,29,30,31);2-16H,1H3/q;+1/p-1
InChIKeyLRXVZYLFBQBUOZ-UHFFFAOYSA-M
XLogP2.60
TPSA205.64 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.94
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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'}

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Related Compounds

3,5-bis[2-(2-hydroxyethoxy)ethoxycarbonyl]benzenesulfonate;methyl(triphenyl)phosphanium
CID 159798659
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-(3-methylbutoxy)ethyl benzoate
CID 140608731
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-sulfanylbenzoate
CID 71446016
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-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]benzenesulfonate;methyl(triphenyl)phosphanium?
The IUPAC name of 3,5-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]benzenesulfonate;methyl(triphenyl)phosphanium (CID 159438976) is 3,5-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]benzenesulfonate;methyl(triphenyl)phosphanium.
What is the SMILES notation for 3,5-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]benzenesulfonate;methyl(triphenyl)phosphanium?
The canonical SMILES for 3,5-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]benzenesulfonate;methyl(triphenyl)phosphanium is C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C(OCCOCCOCCOCCO)c1cc(C(=O)OCCOCCOCCOCCO)cc(S(=O)(=O)[O-])c1.
What is the InChIKey of 3,5-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]benzenesulfonate;methyl(triphenyl)phosphanium?
The InChIKey is LRXVZYLFBQBUOZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H38O15S.C19H18P/c25-1-3-32-5-7-34-9-11-36-13-15-38-23(27)20-17-21(19-22(18-20)40(29,30)31)24(28)39-16-14-37-12-10-35-8-6-33-4-2-26;1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h17-19,25-26H,1-16H2,(H,29,30,31);2-16H,1H3/q;+1/p-1.
What are the key properties of 3,5-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]benzenesulfonate;methyl(triphenyl)phosphanium?
3,5-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]benzenesulfonate;methyl(triphenyl)phosphanium has a molecular weight of 874.94 g/mol, XLogP of 2.60, 28 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]benzenesulfonate;methyl(triphenyl)phosphanium is sourced from PubChem (CID 159438976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).