sodium 2-[(E)-3-(4-dodecoxyphenyl)-2-methylprop-2-enoyl]oxyethanesulfonate

C24H37NaO6S — CID 23721161

IUPACsodium 2-[(E)-3-(4-dodecoxyphenyl)-2-methylprop-2-enoyl]oxyethanesulfonate
SMILESCCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)OCCS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C24H38O6S.Na/c1-3-4-5-6-7-8-9-10-11-12-17-29-23-15-13-22(14-16-23)20-21(2)24(25)30-18-19-31(26,27)28;/h13-16,20H,3-12,17-19H2,1-2H3,(H,26,27,28);/q;+1/p-1/b21-20+;
InChIKeyHBZGPJSOHYASTI-ANVLNOONSA-M
MW476.61 g/mol
LogP2.48
Rot. Bonds17

About sodium 2-[(E)-3-(4-dodecoxyphenyl)-2-methylprop-2-enoyl]oxyethanesulfonate

sodium 2-[(E)-3-(4-dodecoxyphenyl)-2-methylprop-2-enoyl]oxyethanesulfonate (PubChem CID 23721161) has the molecular formula C24H37NaO6S and a molecular weight of 476.61 g/mol. Its IUPAC name is sodium 2-[(E)-3-(4-dodecoxyphenyl)-2-methylprop-2-enoyl]oxyethanesulfonate.

Molecular Properties

Compound Namesodium 2-[(E)-3-(4-dodecoxyphenyl)-2-methylprop-2-enoyl]oxyethanesulfonate
PubChem CID23721161
Molecular FormulaC24H37NaO6S
Molecular Weight476.61 g/mol
Exact Mass476.22
IUPAC Namesodium 2-[(E)-3-(4-dodecoxyphenyl)-2-methylprop-2-enoyl]oxyethanesulfonate
SMILESCCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)OCCS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C24H38O6S.Na/c1-3-4-5-6-7-8-9-10-11-12-17-29-23-15-13-22(14-16-23)20-21(2)24(25)30-18-19-31(26,27)28;/h13-16,20H,3-12,17-19H2,1-2H3,(H,26,27,28);/q;+1/p-1/b21-20+;
InChIKeyHBZGPJSOHYASTI-ANVLNOONSA-M
XLogP2.48
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Entsufon Sodium
CID 23691009
Methyl cis-p-coumarate 3-(3,7-dimethyl-2,6-octadienyl)
CID 51349869
7-(4-Benzyloxy-phenyl)-heptane-1-sulfonic acid methyl ester
CID 25017611
Methyl 4-prenyloxycinnamate
CID 14414116
Poly(oxy-1,2-ethanediyl), alpha-(1-oxo-2-propen-1-yl)-omega-(nonylphenoxy)-
CID 4347344
6-[(E)-2-(4-ethoxyphenyl)ethenyl]-4-methoxypyran-2-one
CID 137647468
Methyl (z,e)-4-(geranyloxy)cinnamate
CID 71720677
Octane-1-sulfonic acid 3,4-dimethyl-2-oxo-2H-chromen-7-yl ester
CID 13309323
Pentane-1-sulfonic acid 3,4-dimethyl-2-oxo-2H-chromen-7-yl ester
CID 13309332
Ethyl p-ethoxycinnamate
CID 5357003
Ethanesulfonic acid, 2-(2-(2-(octylphenoxy)ethoxy)ethoxy)-, sodium salt
CID 23673608
ethanesulfonic acid, 2-(2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)-, sodium salt
CID 23678864

Frequently Asked Questions

What is the IUPAC name of sodium 2-[(E)-3-(4-dodecoxyphenyl)-2-methylprop-2-enoyl]oxyethanesulfonate?
The IUPAC name of sodium 2-[(E)-3-(4-dodecoxyphenyl)-2-methylprop-2-enoyl]oxyethanesulfonate (CID 23721161) is sodium 2-[(E)-3-(4-dodecoxyphenyl)-2-methylprop-2-enoyl]oxyethanesulfonate.
What is the SMILES notation for sodium 2-[(E)-3-(4-dodecoxyphenyl)-2-methylprop-2-enoyl]oxyethanesulfonate?
The canonical SMILES for sodium 2-[(E)-3-(4-dodecoxyphenyl)-2-methylprop-2-enoyl]oxyethanesulfonate is CCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)OCCS(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 2-[(E)-3-(4-dodecoxyphenyl)-2-methylprop-2-enoyl]oxyethanesulfonate?
The InChIKey is HBZGPJSOHYASTI-ANVLNOONSA-M. The full InChI is InChI=1S/C24H38O6S.Na/c1-3-4-5-6-7-8-9-10-11-12-17-29-23-15-13-22(14-16-23)20-21(2)24(25)30-18-19-31(26,27)28;/h13-16,20H,3-12,17-19H2,1-2H3,(H,26,27,28);/q;+1/p-1/b21-20+;.
What are the key properties of sodium 2-[(E)-3-(4-dodecoxyphenyl)-2-methylprop-2-enoyl]oxyethanesulfonate?
sodium 2-[(E)-3-(4-dodecoxyphenyl)-2-methylprop-2-enoyl]oxyethanesulfonate has a molecular weight of 476.61 g/mol, XLogP of 2.48, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(E)-3-(4-dodecoxyphenyl)-2-methylprop-2-enoyl]oxyethanesulfonate is sourced from PubChem (CID 23721161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).