3,4,4-triethyldecane-3-sulfonic acid

C16H34O3S — CID 163878213

IUPAC3,4,4-triethyldecane-3-sulfonic acid
SMILESCCCCCCC(CC)(CC)C(CC)(CC)S(=O)(=O)O
InChIInChI=1S/C16H34O3S/c1-6-11-12-13-14-15(7-2,8-3)16(9-4,10-5)20(17,18)19/h6-14H2,1-5H3,(H,17,18,19)
InChIKeyPQTUPTWRCXGKAW-UHFFFAOYSA-N
MW306.51 g/mol
LogP5.21
Rot. Bonds11

About 3,4,4-triethyldecane-3-sulfonic acid

3,4,4-triethyldecane-3-sulfonic acid (PubChem CID 163878213) has the molecular formula C16H34O3S and a molecular weight of 306.51 g/mol. Its IUPAC name is 3,4,4-triethyldecane-3-sulfonic acid.

Molecular Properties

Compound Name3,4,4-triethyldecane-3-sulfonic acid
PubChem CID163878213
Molecular FormulaC16H34O3S
Molecular Weight306.51 g/mol
Exact Mass306.22
IUPAC Name3,4,4-triethyldecane-3-sulfonic acid
SMILESCCCCCCC(CC)(CC)C(CC)(CC)S(=O)(=O)O
InChIInChI=1S/C16H34O3S/c1-6-11-12-13-14-15(7-2,8-3)16(9-4,10-5)20(17,18)19/h6-14H2,1-5H3,(H,17,18,19)
InChIKeyPQTUPTWRCXGKAW-UHFFFAOYSA-N
XLogP5.21
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.51
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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CID 19424783
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CID 170922474
2-butyl-2-ethylnonanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3,4,4-triethyldecane-3-sulfonic acid?
The IUPAC name of 3,4,4-triethyldecane-3-sulfonic acid (CID 163878213) is 3,4,4-triethyldecane-3-sulfonic acid.
What is the SMILES notation for 3,4,4-triethyldecane-3-sulfonic acid?
The canonical SMILES for 3,4,4-triethyldecane-3-sulfonic acid is CCCCCCC(CC)(CC)C(CC)(CC)S(=O)(=O)O.
What is the InChIKey of 3,4,4-triethyldecane-3-sulfonic acid?
The InChIKey is PQTUPTWRCXGKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O3S/c1-6-11-12-13-14-15(7-2,8-3)16(9-4,10-5)20(17,18)19/h6-14H2,1-5H3,(H,17,18,19).
What are the key properties of 3,4,4-triethyldecane-3-sulfonic acid?
3,4,4-triethyldecane-3-sulfonic acid has a molecular weight of 306.51 g/mol, XLogP of 5.21, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-triethyldecane-3-sulfonic acid is sourced from PubChem (CID 163878213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).