3-methoxynonadecane-1-sulfonic acid

C20H42O4S — CID 18935675

IUPAC3-methoxynonadecane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCC(CCS(=O)(=O)O)OC
InChIInChI=1S/C20H42O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24-2)18-19-25(21,22)23/h20H,3-19H2,1-2H3,(H,21,22,23)
InChIKeyDSNHNYMLBXPXAW-UHFFFAOYSA-N
MW378.62 g/mol
LogP6.15
Rot. Bonds19

About 3-methoxynonadecane-1-sulfonic acid

3-methoxynonadecane-1-sulfonic acid (PubChem CID 18935675) has the molecular formula C20H42O4S and a molecular weight of 378.62 g/mol. Its IUPAC name is 3-methoxynonadecane-1-sulfonic acid.

Molecular Properties

Compound Name3-methoxynonadecane-1-sulfonic acid
PubChem CID18935675
Molecular FormulaC20H42O4S
Molecular Weight378.62 g/mol
Exact Mass378.28
IUPAC Name3-methoxynonadecane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCC(CCS(=O)(=O)O)OC
InChIInChI=1S/C20H42O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24-2)18-19-25(21,22)23/h20H,3-19H2,1-2H3,(H,21,22,23)
InChIKeyDSNHNYMLBXPXAW-UHFFFAOYSA-N
XLogP6.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.62
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

sodium;hydride;2-methoxypentadecane-1-sulfonic acid
CID 173458988
(5S)-5-methoxyundecane
CID 118889956
CID 172702107
CID 172702107
(4S)-4-methoxyundecan-1-ol
CID 53329455
12-methoxyoctadecan-1-ol
CID 18347175
3-(dimethylamino)nonadecane-1-sulfonic acid
CID 22378496
3,3-di(dodecanoyloxy)propane-1-sulfonic acid
CID 134882479
decane-1-sulfonic acid
CID 157391186
4-methoxyundecan-2-one
CID 14005013
dodecan-5-yl hydrogen sulfate;zinc
CID 174762801
9,10-dichlorooctadecane-1-sulfonic acid
CID 20540418
13-methoxyhenicosanoic acid
CID 15389271

Frequently Asked Questions

What is the IUPAC name of 3-methoxynonadecane-1-sulfonic acid?
The IUPAC name of 3-methoxynonadecane-1-sulfonic acid (CID 18935675) is 3-methoxynonadecane-1-sulfonic acid.
What is the SMILES notation for 3-methoxynonadecane-1-sulfonic acid?
The canonical SMILES for 3-methoxynonadecane-1-sulfonic acid is CCCCCCCCCCCCCCCCC(CCS(=O)(=O)O)OC.
What is the InChIKey of 3-methoxynonadecane-1-sulfonic acid?
The InChIKey is DSNHNYMLBXPXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24-2)18-19-25(21,22)23/h20H,3-19H2,1-2H3,(H,21,22,23).
What are the key properties of 3-methoxynonadecane-1-sulfonic acid?
3-methoxynonadecane-1-sulfonic acid has a molecular weight of 378.62 g/mol, XLogP of 6.15, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxynonadecane-1-sulfonic acid is sourced from PubChem (CID 18935675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).