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

C15H19NaO6S — CID 23721160

IUPACsodium 2-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]oxyethanesulfonate
SMILESCCCCOc1ccc(/C=C/C(=O)OCCS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C15H20O6S.Na/c1-2-3-10-20-14-7-4-13(5-8-14)6-9-15(16)21-11-12-22(17,18)19;/h4-9H,2-3,10-12H2,1H3,(H,17,18,19);/q;+1/p-1/b9-6+;
InChIKeySXJCZQLVKJVAOJ-MLBSPLJJSA-M
MW350.37 g/mol
LogP-1.03
Rot. Bonds9

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

sodium 2-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]oxyethanesulfonate (PubChem CID 23721160) has the molecular formula C15H19NaO6S and a molecular weight of 350.37 g/mol. Its IUPAC name is sodium 2-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]oxyethanesulfonate.

Molecular Properties

Compound Namesodium 2-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]oxyethanesulfonate
PubChem CID23721160
Molecular FormulaC15H19NaO6S
Molecular Weight350.37 g/mol
Exact Mass350.08
IUPAC Namesodium 2-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]oxyethanesulfonate
SMILESCCCCOc1ccc(/C=C/C(=O)OCCS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C15H20O6S.Na/c1-2-3-10-20-14-7-4-13(5-8-14)6-9-15(16)21-11-12-22(17,18)19;/h4-9H,2-3,10-12H2,1H3,(H,17,18,19);/q;+1/p-1/b9-6+;
InChIKeySXJCZQLVKJVAOJ-MLBSPLJJSA-M
XLogP-1.03
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 5-1.03
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

Octinoxate
CID 5355130
Amiloxate
CID 1549789
Cinoxate
CID 5373773
Ethyl methoxycinnamate
CID 5281783
4-Ethoxycinnamic Acid
CID 704218
Ethyl 4-methoxycinnamate
CID 74728
2-Propenoic acid, 3-(4-methoxyphenyl)-, 2-ethylhexyl ester
CID 21630
Methyl cis-p-coumarate 3-(3,7-dimethyl-2,6-octadienyl)
CID 51349869
trans-p-Coumaryl diacetate
CID 11149005
Npc140395
CID 13010829
Propyl 4-methoxycinnamate
CID 5385641
Isoamyl p-methoxycinnamate
CID 92386

Frequently Asked Questions

What is the IUPAC name of sodium 2-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]oxyethanesulfonate?
The IUPAC name of sodium 2-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]oxyethanesulfonate (CID 23721160) is sodium 2-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]oxyethanesulfonate.
What is the SMILES notation for sodium 2-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]oxyethanesulfonate?
The canonical SMILES for sodium 2-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]oxyethanesulfonate is CCCCOc1ccc(/C=C/C(=O)OCCS(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 2-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]oxyethanesulfonate?
The InChIKey is SXJCZQLVKJVAOJ-MLBSPLJJSA-M. The full InChI is InChI=1S/C15H20O6S.Na/c1-2-3-10-20-14-7-4-13(5-8-14)6-9-15(16)21-11-12-22(17,18)19;/h4-9H,2-3,10-12H2,1H3,(H,17,18,19);/q;+1/p-1/b9-6+;.
What are the key properties of sodium 2-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]oxyethanesulfonate?
sodium 2-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]oxyethanesulfonate has a molecular weight of 350.37 g/mol, XLogP of -1.03, 9 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-butoxyphenyl)prop-2-enoyl]oxyethanesulfonate is sourced from PubChem (CID 23721160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).