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

C28H45NaO6S — CID 23721163

IUPACsodium 2-[(E)-3-(4-hexadecoxyphenyl)-2-methylprop-2-enoyl]oxyethanesulfonate
SMILESCCCCCCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)OCCS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C28H46O6S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-33-27-19-17-26(18-20-27)24-25(2)28(29)34-22-23-35(30,31)32;/h17-20,24H,3-16,21-23H2,1-2H3,(H,30,31,32);/q;+1/p-1/b25-24+;
InChIKeyRNFWAYJBMJGKRL-QREUMGABSA-M
MW532.72 g/mol
LogP4.04
Rot. Bonds21

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

sodium 2-[(E)-3-(4-hexadecoxyphenyl)-2-methylprop-2-enoyl]oxyethanesulfonate (PubChem CID 23721163) has the molecular formula C28H45NaO6S and a molecular weight of 532.72 g/mol. Its IUPAC name is sodium 2-[(E)-3-(4-hexadecoxyphenyl)-2-methylprop-2-enoyl]oxyethanesulfonate.

Molecular Properties

Compound Namesodium 2-[(E)-3-(4-hexadecoxyphenyl)-2-methylprop-2-enoyl]oxyethanesulfonate
PubChem CID23721163
Molecular FormulaC28H45NaO6S
Molecular Weight532.72 g/mol
Exact Mass532.28
IUPAC Namesodium 2-[(E)-3-(4-hexadecoxyphenyl)-2-methylprop-2-enoyl]oxyethanesulfonate
SMILESCCCCCCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)OCCS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C28H46O6S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-33-27-19-17-26(18-20-27)24-25(2)28(29)34-22-23-35(30,31)32;/h17-20,24H,3-16,21-23H2,1-2H3,(H,30,31,32);/q;+1/p-1/b25-24+;
InChIKeyRNFWAYJBMJGKRL-QREUMGABSA-M
XLogP4.04
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.72
LogP ≤ 54.04
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-hexadecoxyphenyl)-2-methylprop-2-enoyl]oxyethanesulfonate?
The IUPAC name of sodium 2-[(E)-3-(4-hexadecoxyphenyl)-2-methylprop-2-enoyl]oxyethanesulfonate (CID 23721163) is sodium 2-[(E)-3-(4-hexadecoxyphenyl)-2-methylprop-2-enoyl]oxyethanesulfonate.
What is the SMILES notation for sodium 2-[(E)-3-(4-hexadecoxyphenyl)-2-methylprop-2-enoyl]oxyethanesulfonate?
The canonical SMILES for sodium 2-[(E)-3-(4-hexadecoxyphenyl)-2-methylprop-2-enoyl]oxyethanesulfonate is CCCCCCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)OCCS(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 2-[(E)-3-(4-hexadecoxyphenyl)-2-methylprop-2-enoyl]oxyethanesulfonate?
The InChIKey is RNFWAYJBMJGKRL-QREUMGABSA-M. The full InChI is InChI=1S/C28H46O6S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-33-27-19-17-26(18-20-27)24-25(2)28(29)34-22-23-35(30,31)32;/h17-20,24H,3-16,21-23H2,1-2H3,(H,30,31,32);/q;+1/p-1/b25-24+;.
What are the key properties of sodium 2-[(E)-3-(4-hexadecoxyphenyl)-2-methylprop-2-enoyl]oxyethanesulfonate?
sodium 2-[(E)-3-(4-hexadecoxyphenyl)-2-methylprop-2-enoyl]oxyethanesulfonate has a molecular weight of 532.72 g/mol, XLogP of 4.04, 21 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-hexadecoxyphenyl)-2-methylprop-2-enoyl]oxyethanesulfonate is sourced from PubChem (CID 23721163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).