4-decoxybutane-1-sulfonic acid

C14H30O4S — CID 20768691

IUPAC4-decoxybutane-1-sulfonic acid
SMILESCCCCCCCCCCOCCCCS(=O)(=O)O
InChIInChI=1S/C14H30O4S/c1-2-3-4-5-6-7-8-9-12-18-13-10-11-14-19(15,16)17/h2-14H2,1H3,(H,15,16,17)
InChIKeyRSQYVTJAECGSEJ-UHFFFAOYSA-N
MW294.46 g/mol
LogP3.81
Rot. Bonds14

About 4-decoxybutane-1-sulfonic acid

4-decoxybutane-1-sulfonic acid (PubChem CID 20768691) has the molecular formula C14H30O4S and a molecular weight of 294.46 g/mol. Its IUPAC name is 4-decoxybutane-1-sulfonic acid.

Molecular Properties

Compound Name4-decoxybutane-1-sulfonic acid
PubChem CID20768691
Molecular FormulaC14H30O4S
Molecular Weight294.46 g/mol
Exact Mass294.19
IUPAC Name4-decoxybutane-1-sulfonic acid
SMILESCCCCCCCCCCOCCCCS(=O)(=O)O
InChIInChI=1S/C14H30O4S/c1-2-3-4-5-6-7-8-9-12-18-13-10-11-14-19(15,16)17/h2-14H2,1H3,(H,15,16,17)
InChIKeyRSQYVTJAECGSEJ-UHFFFAOYSA-N
XLogP3.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 53.81
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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Frequently Asked Questions

What is the IUPAC name of 4-decoxybutane-1-sulfonic acid?
The IUPAC name of 4-decoxybutane-1-sulfonic acid (CID 20768691) is 4-decoxybutane-1-sulfonic acid.
What is the SMILES notation for 4-decoxybutane-1-sulfonic acid?
The canonical SMILES for 4-decoxybutane-1-sulfonic acid is CCCCCCCCCCOCCCCS(=O)(=O)O.
What is the InChIKey of 4-decoxybutane-1-sulfonic acid?
The InChIKey is RSQYVTJAECGSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O4S/c1-2-3-4-5-6-7-8-9-12-18-13-10-11-14-19(15,16)17/h2-14H2,1H3,(H,15,16,17).
What are the key properties of 4-decoxybutane-1-sulfonic acid?
4-decoxybutane-1-sulfonic acid has a molecular weight of 294.46 g/mol, XLogP of 3.81, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decoxybutane-1-sulfonic acid is sourced from PubChem (CID 20768691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).