1-methoxy-1-oxododecane-2-sulfonic acid

C13H26O5S — CID 19922

IUPAC1-methoxy-1-oxododecane-2-sulfonic acid
SMILESCCCCCCCCCCC(C(=O)OC)S(=O)(=O)O
InChIInChI=1S/C13H26O5S/c1-3-4-5-6-7-8-9-10-11-12(13(14)18-2)19(15,16)17/h12H,3-11H2,1-2H3,(H,15,16,17)
InChIKeySUGCWLAORFBCKS-UHFFFAOYSA-N
MW294.41 g/mol
LogP2.95
Rot. Bonds11

About 1-methoxy-1-oxododecane-2-sulfonic acid

1-methoxy-1-oxododecane-2-sulfonic acid (PubChem CID 19922) has the molecular formula C13H26O5S and a molecular weight of 294.41 g/mol. Its IUPAC name is 1-methoxy-1-oxododecane-2-sulfonic acid.

Molecular Properties

Compound Name1-methoxy-1-oxododecane-2-sulfonic acid
PubChem CID19922
Molecular FormulaC13H26O5S
Molecular Weight294.41 g/mol
Exact Mass294.15
IUPAC Name1-methoxy-1-oxododecane-2-sulfonic acid
SMILESCCCCCCCCCCC(C(=O)OC)S(=O)(=O)O
InChIInChI=1S/C13H26O5S/c1-3-4-5-6-7-8-9-10-11-12(13(14)18-2)19(15,16)17/h12H,3-11H2,1-2H3,(H,15,16,17)
InChIKeySUGCWLAORFBCKS-UHFFFAOYSA-N
XLogP2.95
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-methoxy-1-oxododecane-2-sulfonic acid?
The IUPAC name of 1-methoxy-1-oxododecane-2-sulfonic acid (CID 19922) is 1-methoxy-1-oxododecane-2-sulfonic acid.
What is the SMILES notation for 1-methoxy-1-oxododecane-2-sulfonic acid?
The canonical SMILES for 1-methoxy-1-oxododecane-2-sulfonic acid is CCCCCCCCCCC(C(=O)OC)S(=O)(=O)O.
What is the InChIKey of 1-methoxy-1-oxododecane-2-sulfonic acid?
The InChIKey is SUGCWLAORFBCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O5S/c1-3-4-5-6-7-8-9-10-11-12(13(14)18-2)19(15,16)17/h12H,3-11H2,1-2H3,(H,15,16,17).
What are the key properties of 1-methoxy-1-oxododecane-2-sulfonic acid?
1-methoxy-1-oxododecane-2-sulfonic acid has a molecular weight of 294.41 g/mol, XLogP of 2.95, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-1-oxododecane-2-sulfonic acid is sourced from PubChem (CID 19922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).