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

C27H43NaO6S — CID 23721162

IUPACsodium 2-[(E)-3-(4-hexadecoxyphenyl)prop-2-enoyl]oxyethanesulfonate
SMILESCCCCCCCCCCCCCCCCOc1ccc(/C=C/C(=O)OCCS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C27H44O6S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-32-26-19-16-25(17-20-26)18-21-27(28)33-23-24-34(29,30)31;/h16-21H,2-15,22-24H2,1H3,(H,29,30,31);/q;+1/p-1/b21-18+;
InChIKeyYNHIVGVQLKPMJN-GOSREXKOSA-M
MW518.69 g/mol
LogP3.65
Rot. Bonds21

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

sodium 2-[(E)-3-(4-hexadecoxyphenyl)prop-2-enoyl]oxyethanesulfonate (PubChem CID 23721162) has the molecular formula C27H43NaO6S and a molecular weight of 518.69 g/mol. Its IUPAC name is sodium 2-[(E)-3-(4-hexadecoxyphenyl)prop-2-enoyl]oxyethanesulfonate.

Molecular Properties

Compound Namesodium 2-[(E)-3-(4-hexadecoxyphenyl)prop-2-enoyl]oxyethanesulfonate
PubChem CID23721162
Molecular FormulaC27H43NaO6S
Molecular Weight518.69 g/mol
Exact Mass518.27
IUPAC Namesodium 2-[(E)-3-(4-hexadecoxyphenyl)prop-2-enoyl]oxyethanesulfonate
SMILESCCCCCCCCCCCCCCCCOc1ccc(/C=C/C(=O)OCCS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C27H44O6S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-32-26-19-16-25(17-20-26)18-21-27(28)33-23-24-34(29,30)31;/h16-21H,2-15,22-24H2,1H3,(H,29,30,31);/q;+1/p-1/b21-18+;
InChIKeyYNHIVGVQLKPMJN-GOSREXKOSA-M
XLogP3.65
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.69
LogP ≤ 53.65
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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Frequently Asked Questions

What is the IUPAC name of sodium 2-[(E)-3-(4-hexadecoxyphenyl)prop-2-enoyl]oxyethanesulfonate?
The IUPAC name of sodium 2-[(E)-3-(4-hexadecoxyphenyl)prop-2-enoyl]oxyethanesulfonate (CID 23721162) is sodium 2-[(E)-3-(4-hexadecoxyphenyl)prop-2-enoyl]oxyethanesulfonate.
What is the SMILES notation for sodium 2-[(E)-3-(4-hexadecoxyphenyl)prop-2-enoyl]oxyethanesulfonate?
The canonical SMILES for sodium 2-[(E)-3-(4-hexadecoxyphenyl)prop-2-enoyl]oxyethanesulfonate is CCCCCCCCCCCCCCCCOc1ccc(/C=C/C(=O)OCCS(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 2-[(E)-3-(4-hexadecoxyphenyl)prop-2-enoyl]oxyethanesulfonate?
The InChIKey is YNHIVGVQLKPMJN-GOSREXKOSA-M. The full InChI is InChI=1S/C27H44O6S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-32-26-19-16-25(17-20-26)18-21-27(28)33-23-24-34(29,30)31;/h16-21H,2-15,22-24H2,1H3,(H,29,30,31);/q;+1/p-1/b21-18+;.
What are the key properties of sodium 2-[(E)-3-(4-hexadecoxyphenyl)prop-2-enoyl]oxyethanesulfonate?
sodium 2-[(E)-3-(4-hexadecoxyphenyl)prop-2-enoyl]oxyethanesulfonate has a molecular weight of 518.69 g/mol, XLogP of 3.65, 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)prop-2-enoyl]oxyethanesulfonate is sourced from PubChem (CID 23721162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).