sodium 1-methoxy-1-oxooctadecane-2-sulfonate

C19H37NaO5S — CID 517098

IUPACsodium 1-methoxy-1-oxooctadecane-2-sulfonate
SMILESCCCCCCCCCCCCCCCCC(C(=O)OC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C19H38O5S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19(20)24-2)25(21,22)23;/h18H,3-17H2,1-2H3,(H,21,22,23);/q;+1/p-1
InChIKeySYHQWIKCJFYHDC-UHFFFAOYSA-M
MW400.56 g/mol
LogP1.95
Rot. Bonds17

About sodium 1-methoxy-1-oxooctadecane-2-sulfonate

sodium 1-methoxy-1-oxooctadecane-2-sulfonate (PubChem CID 517098) has the molecular formula C19H37NaO5S and a molecular weight of 400.56 g/mol. Its IUPAC name is sodium 1-methoxy-1-oxooctadecane-2-sulfonate.

Molecular Properties

Compound Namesodium 1-methoxy-1-oxooctadecane-2-sulfonate
PubChem CID517098
Molecular FormulaC19H37NaO5S
Molecular Weight400.56 g/mol
Exact Mass400.23
IUPAC Namesodium 1-methoxy-1-oxooctadecane-2-sulfonate
SMILESCCCCCCCCCCCCCCCCC(C(=O)OC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C19H38O5S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19(20)24-2)25(21,22)23;/h18H,3-17H2,1-2H3,(H,21,22,23);/q;+1/p-1
InChIKeySYHQWIKCJFYHDC-UHFFFAOYSA-M
XLogP1.95
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 51.95
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-oxooctadecane-2-sulfonate?
The IUPAC name of sodium 1-methoxy-1-oxooctadecane-2-sulfonate (CID 517098) is sodium 1-methoxy-1-oxooctadecane-2-sulfonate.
What is the SMILES notation for sodium 1-methoxy-1-oxooctadecane-2-sulfonate?
The canonical SMILES for sodium 1-methoxy-1-oxooctadecane-2-sulfonate is CCCCCCCCCCCCCCCCC(C(=O)OC)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-methoxy-1-oxooctadecane-2-sulfonate?
The InChIKey is SYHQWIKCJFYHDC-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H38O5S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19(20)24-2)25(21,22)23;/h18H,3-17H2,1-2H3,(H,21,22,23);/q;+1/p-1.
What are the key properties of sodium 1-methoxy-1-oxooctadecane-2-sulfonate?
sodium 1-methoxy-1-oxooctadecane-2-sulfonate has a molecular weight of 400.56 g/mol, XLogP of 1.95, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-methoxy-1-oxooctadecane-2-sulfonate is sourced from PubChem (CID 517098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).