sodium 18-methoxy-18-oxooctadecane-9-sulfonate

C19H37NaO5S — CID 23668640

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

About sodium 18-methoxy-18-oxooctadecane-9-sulfonate

sodium 18-methoxy-18-oxooctadecane-9-sulfonate (PubChem CID 23668640) has the molecular formula C19H37NaO5S and a molecular weight of 400.56 g/mol. Its IUPAC name is sodium 18-methoxy-18-oxooctadecane-9-sulfonate.

Molecular Properties

Compound Namesodium 18-methoxy-18-oxooctadecane-9-sulfonate
PubChem CID23668640
Molecular FormulaC19H37NaO5S
Molecular Weight400.56 g/mol
Exact Mass400.23
IUPAC Namesodium 18-methoxy-18-oxooctadecane-9-sulfonate
SMILESCCCCCCCCC(CCCCCCCCC(=O)OC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C19H38O5S.Na/c1-3-4-5-6-9-12-15-18(25(21,22)23)16-13-10-7-8-11-14-17-19(20)24-2;/h18H,3-17H2,1-2H3,(H,21,22,23);/q;+1/p-1
InChIKeyQCQYSGXYMTXIGH-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 18-methoxy-18-oxooctadecane-9-sulfonate?
The IUPAC name of sodium 18-methoxy-18-oxooctadecane-9-sulfonate (CID 23668640) is sodium 18-methoxy-18-oxooctadecane-9-sulfonate.
What is the SMILES notation for sodium 18-methoxy-18-oxooctadecane-9-sulfonate?
The canonical SMILES for sodium 18-methoxy-18-oxooctadecane-9-sulfonate is CCCCCCCCC(CCCCCCCCC(=O)OC)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 18-methoxy-18-oxooctadecane-9-sulfonate?
The InChIKey is QCQYSGXYMTXIGH-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H38O5S.Na/c1-3-4-5-6-9-12-15-18(25(21,22)23)16-13-10-7-8-11-14-17-19(20)24-2;/h18H,3-17H2,1-2H3,(H,21,22,23);/q;+1/p-1.
What are the key properties of sodium 18-methoxy-18-oxooctadecane-9-sulfonate?
sodium 18-methoxy-18-oxooctadecane-9-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 18-methoxy-18-oxooctadecane-9-sulfonate is sourced from PubChem (CID 23668640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).