sodium 2-tetradecanoyloxyethanesulfonate

C16H31NaO5S — CID 73415784

IUPACsodium 2-tetradecanoyloxyethanesulfonate
SMILESCCCCCCCCCCCCCC(=O)OCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C16H32O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(17)21-14-15-22(18,19)20;/h2-15H2,1H3,(H,18,19,20);/q;+1/p-1
InChIKeyWEXQJKLTLYEHLQ-UHFFFAOYSA-M
MW358.48 g/mol
LogP0.78
Rot. Bonds15

About sodium 2-tetradecanoyloxyethanesulfonate

sodium 2-tetradecanoyloxyethanesulfonate (PubChem CID 73415784) has the molecular formula C16H31NaO5S and a molecular weight of 358.48 g/mol. Its IUPAC name is sodium 2-tetradecanoyloxyethanesulfonate.

Molecular Properties

Compound Namesodium 2-tetradecanoyloxyethanesulfonate
PubChem CID73415784
Molecular FormulaC16H31NaO5S
Molecular Weight358.48 g/mol
Exact Mass358.18
IUPAC Namesodium 2-tetradecanoyloxyethanesulfonate
SMILESCCCCCCCCCCCCCC(=O)OCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C16H32O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(17)21-14-15-22(18,19)20;/h2-15H2,1H3,(H,18,19,20);/q;+1/p-1
InChIKeyWEXQJKLTLYEHLQ-UHFFFAOYSA-M
XLogP0.78
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-tetradecanoyloxyethanesulfonate?
The IUPAC name of sodium 2-tetradecanoyloxyethanesulfonate (CID 73415784) is sodium 2-tetradecanoyloxyethanesulfonate.
What is the SMILES notation for sodium 2-tetradecanoyloxyethanesulfonate?
The canonical SMILES for sodium 2-tetradecanoyloxyethanesulfonate is CCCCCCCCCCCCCC(=O)OCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-tetradecanoyloxyethanesulfonate?
The InChIKey is WEXQJKLTLYEHLQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H32O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(17)21-14-15-22(18,19)20;/h2-15H2,1H3,(H,18,19,20);/q;+1/p-1.
What are the key properties of sodium 2-tetradecanoyloxyethanesulfonate?
sodium 2-tetradecanoyloxyethanesulfonate has a molecular weight of 358.48 g/mol, XLogP of 0.78, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-tetradecanoyloxyethanesulfonate is sourced from PubChem (CID 73415784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).