sodium 1-methoxy-1-oxohexadecane-2-sulfonate

C17H33NaO5S — CID 23695543

IUPACsodium 1-methoxy-1-oxohexadecane-2-sulfonate
SMILESCCCCCCCCCCCCCCC(C(=O)OC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C17H34O5S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17(18)22-2)23(19,20)21;/h16H,3-15H2,1-2H3,(H,19,20,21);/q;+1/p-1
InChIKeyHXWNOTVHFBYTKF-UHFFFAOYSA-M
MW372.50 g/mol
LogP1.17
Rot. Bonds15

About sodium 1-methoxy-1-oxohexadecane-2-sulfonate

sodium 1-methoxy-1-oxohexadecane-2-sulfonate (PubChem CID 23695543) has the molecular formula C17H33NaO5S and a molecular weight of 372.50 g/mol. Its IUPAC name is sodium 1-methoxy-1-oxohexadecane-2-sulfonate.

Molecular Properties

Compound Namesodium 1-methoxy-1-oxohexadecane-2-sulfonate
PubChem CID23695543
Molecular FormulaC17H33NaO5S
Molecular Weight372.50 g/mol
Exact Mass372.19
IUPAC Namesodium 1-methoxy-1-oxohexadecane-2-sulfonate
SMILESCCCCCCCCCCCCCCC(C(=O)OC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C17H34O5S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17(18)22-2)23(19,20)21;/h16H,3-15H2,1-2H3,(H,19,20,21);/q;+1/p-1
InChIKeyHXWNOTVHFBYTKF-UHFFFAOYSA-M
XLogP1.17
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 51.17
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 1-methoxy-1-oxohexadecane-2-sulfonate?
The IUPAC name of sodium 1-methoxy-1-oxohexadecane-2-sulfonate (CID 23695543) is sodium 1-methoxy-1-oxohexadecane-2-sulfonate.
What is the SMILES notation for sodium 1-methoxy-1-oxohexadecane-2-sulfonate?
The canonical SMILES for sodium 1-methoxy-1-oxohexadecane-2-sulfonate is CCCCCCCCCCCCCCC(C(=O)OC)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-methoxy-1-oxohexadecane-2-sulfonate?
The InChIKey is HXWNOTVHFBYTKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H34O5S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17(18)22-2)23(19,20)21;/h16H,3-15H2,1-2H3,(H,19,20,21);/q;+1/p-1.
What are the key properties of sodium 1-methoxy-1-oxohexadecane-2-sulfonate?
sodium 1-methoxy-1-oxohexadecane-2-sulfonate has a molecular weight of 372.50 g/mol, XLogP of 1.17, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-methoxy-1-oxohexadecane-2-sulfonate is sourced from PubChem (CID 23695543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).