5,5-dipropyloctane-4-sulfonic acid

C14H30O3S — CID 175559020

IUPAC5,5-dipropyloctane-4-sulfonic acid
SMILESCCCC(C(CCC)(CCC)CCC)S(=O)(=O)O
InChIInChI=1S/C14H30O3S/c1-5-9-13(18(15,16)17)14(10-6-2,11-7-3)12-8-4/h13H,5-12H2,1-4H3,(H,15,16,17)
InChIKeyOKFNFEWBELUFEW-UHFFFAOYSA-N
MW278.46 g/mol
LogP4.43
Rot. Bonds10

About 5,5-dipropyloctane-4-sulfonic acid

5,5-dipropyloctane-4-sulfonic acid (PubChem CID 175559020) has the molecular formula C14H30O3S and a molecular weight of 278.46 g/mol. Its IUPAC name is 5,5-dipropyloctane-4-sulfonic acid.

Molecular Properties

Compound Name5,5-dipropyloctane-4-sulfonic acid
PubChem CID175559020
Molecular FormulaC14H30O3S
Molecular Weight278.46 g/mol
Exact Mass278.19
IUPAC Name5,5-dipropyloctane-4-sulfonic acid
SMILESCCCC(C(CCC)(CCC)CCC)S(=O)(=O)O
InChIInChI=1S/C14H30O3S/c1-5-9-13(18(15,16)17)14(10-6-2,11-7-3)12-8-4/h13H,5-12H2,1-4H3,(H,15,16,17)
InChIKeyOKFNFEWBELUFEW-UHFFFAOYSA-N
XLogP4.43
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4,6-dipropylnonane-5,5-disulfonic acid
CID 89439471
2-(hydroxymethyl)-2-propylpropane-1,3-diol;methanesulfonic acid
CID 86744882
azane;2,2-dimethylpentane-3-sulfonic acid
CID 175150693
1-aminopentane-2-sulfonic acid
CID 88729087
1,1,1-trifluoropentane-2-sulfonamide
CID 114827591
2-methylpentan-2-amine;sulfuric acid
CID 174200327
hydroxy-(1-hydroxysulfonothioylbutyl)-oxo-sulfanylidene-λ6-sulfane
CID 18324572
nonane-5-sulfonic acid
CID 22325204
CID 170307340
CID 170307340
1,1,1-trifluoro-6-(trifluoromethyl)tridecane-2,6-disulfonic acid
CID 90922926
disodium;1-chlorobutan-1-ol;hydrogen sulfate;chloride
CID 158223415
1-hydroxypentane-1-sulfonic acid
CID 3016389

Frequently Asked Questions

What is the IUPAC name of 5,5-dipropyloctane-4-sulfonic acid?
The IUPAC name of 5,5-dipropyloctane-4-sulfonic acid (CID 175559020) is 5,5-dipropyloctane-4-sulfonic acid.
What is the SMILES notation for 5,5-dipropyloctane-4-sulfonic acid?
The canonical SMILES for 5,5-dipropyloctane-4-sulfonic acid is CCCC(C(CCC)(CCC)CCC)S(=O)(=O)O.
What is the InChIKey of 5,5-dipropyloctane-4-sulfonic acid?
The InChIKey is OKFNFEWBELUFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O3S/c1-5-9-13(18(15,16)17)14(10-6-2,11-7-3)12-8-4/h13H,5-12H2,1-4H3,(H,15,16,17).
What are the key properties of 5,5-dipropyloctane-4-sulfonic acid?
5,5-dipropyloctane-4-sulfonic acid has a molecular weight of 278.46 g/mol, XLogP of 4.43, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dipropyloctane-4-sulfonic acid is sourced from PubChem (CID 175559020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).