sodium 2-(1-hydroxytetradecylsulfanyl)acetate

C16H31NaO3S — CID 23696808

IUPACsodium 2-(1-hydroxytetradecylsulfanyl)acetate
SMILESCCCCCCCCCCCCCC(O)SCC(=O)[O-].[Na+]
InChIInChI=1S/C16H32O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)20-14-15(17)18;/h16,19H,2-14H2,1H3,(H,17,18);/q;+1/p-1
InChIKeyAHLKLCUIYGRDPP-UHFFFAOYSA-M
MW326.48 g/mol
LogP0.49
Rot. Bonds15

About sodium 2-(1-hydroxytetradecylsulfanyl)acetate

sodium 2-(1-hydroxytetradecylsulfanyl)acetate (PubChem CID 23696808) has the molecular formula C16H31NaO3S and a molecular weight of 326.48 g/mol. Its IUPAC name is sodium 2-(1-hydroxytetradecylsulfanyl)acetate.

Molecular Properties

Compound Namesodium 2-(1-hydroxytetradecylsulfanyl)acetate
PubChem CID23696808
Molecular FormulaC16H31NaO3S
Molecular Weight326.48 g/mol
Exact Mass326.19
IUPAC Namesodium 2-(1-hydroxytetradecylsulfanyl)acetate
SMILESCCCCCCCCCCCCCC(O)SCC(=O)[O-].[Na+]
InChIInChI=1S/C16H32O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)20-14-15(17)18;/h16,19H,2-14H2,1H3,(H,17,18);/q;+1/p-1
InChIKeyAHLKLCUIYGRDPP-UHFFFAOYSA-M
XLogP0.49
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(1-hydroxytetradecylsulfanyl)acetate?
The IUPAC name of sodium 2-(1-hydroxytetradecylsulfanyl)acetate (CID 23696808) is sodium 2-(1-hydroxytetradecylsulfanyl)acetate.
What is the SMILES notation for sodium 2-(1-hydroxytetradecylsulfanyl)acetate?
The canonical SMILES for sodium 2-(1-hydroxytetradecylsulfanyl)acetate is CCCCCCCCCCCCCC(O)SCC(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(1-hydroxytetradecylsulfanyl)acetate?
The InChIKey is AHLKLCUIYGRDPP-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H32O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)20-14-15(17)18;/h16,19H,2-14H2,1H3,(H,17,18);/q;+1/p-1.
What are the key properties of sodium 2-(1-hydroxytetradecylsulfanyl)acetate?
sodium 2-(1-hydroxytetradecylsulfanyl)acetate has a molecular weight of 326.48 g/mol, XLogP of 0.49, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(1-hydroxytetradecylsulfanyl)acetate is sourced from PubChem (CID 23696808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).