3,4-diethyl-5,6,7,8,9,10,11,12,14-nonafluorotetradecane-3-sulfonic acid

C18H29F9O3S — CID 175529274

IUPAC3,4-diethyl-5,6,7,8,9,10,11,12,14-nonafluorotetradecane-3-sulfonic acid
SMILESCCC(C(F)C(F)C(F)C(F)C(F)C(F)C(F)C(F)CCF)C(CC)(CC)S(=O)(=O)O
InChIInChI=1S/C18H29F9O3S/c1-4-9(18(5-2,6-3)31(28,29)30)11(21)13(23)15(25)17(27)16(26)14(24)12(22)10(20)7-8-19/h9-17H,4-8H2,1-3H3,(H,28,29,30)
InChIKeyFTHMRXLCIINNGN-UHFFFAOYSA-N
MW496.48 g/mol
LogP5.52
Rot. Bonds15

About 3,4-diethyl-5,6,7,8,9,10,11,12,14-nonafluorotetradecane-3-sulfonic acid

3,4-diethyl-5,6,7,8,9,10,11,12,14-nonafluorotetradecane-3-sulfonic acid (PubChem CID 175529274) has the molecular formula C18H29F9O3S and a molecular weight of 496.48 g/mol. Its IUPAC name is 3,4-diethyl-5,6,7,8,9,10,11,12,14-nonafluorotetradecane-3-sulfonic acid.

Molecular Properties

Compound Name3,4-diethyl-5,6,7,8,9,10,11,12,14-nonafluorotetradecane-3-sulfonic acid
PubChem CID175529274
Molecular FormulaC18H29F9O3S
Molecular Weight496.48 g/mol
Exact Mass496.17
IUPAC Name3,4-diethyl-5,6,7,8,9,10,11,12,14-nonafluorotetradecane-3-sulfonic acid
SMILESCCC(C(F)C(F)C(F)C(F)C(F)C(F)C(F)C(F)CCF)C(CC)(CC)S(=O)(=O)O
InChIInChI=1S/C18H29F9O3S/c1-4-9(18(5-2,6-3)31(28,29)30)11(21)13(23)15(25)17(27)16(26)14(24)12(22)10(20)7-8-19/h9-17H,4-8H2,1-3H3,(H,28,29,30)
InChIKeyFTHMRXLCIINNGN-UHFFFAOYSA-N
XLogP5.52
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.48
LogP ≤ 55.52
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

1,2,3,4,5,6,8-heptafluorooctane-1-sulfonic acid
CID 87182098
2,3,4,5,6,9-hexafluorononane-1-sulfonic acid
CID 134206325
3,5-diethyl-2,6-dimethylheptane-4,4-disulfonic acid
CID 89440329
2,4,5,6,8-pentafluorooctan-3-one
CID 175417573
methanesulfonic acid;1,2,3,4,5-pentafluoropentane-1-thiol
CID 175260214
2,3,4,5,10-pentafluorodecane-1-sulfonic acid
CID 134206413
potassium 2,3,4,6-tetrafluorohexane-1-sulfonate
CID 134207453
2,3,4,5,6,7,8,9,12-nonafluorododecane-1-sulfonate;tetraethylazanium
CID 134206846
3-fluoro-1-methoxypentane-3-sulfonic acid
CID 139293475
1,2-difluoroethanol;methanesulfonic acid
CID 175310742
azane;1,1,2-trifluorobutane-1-sulfonic acid
CID 173170473
azane;1,10,11-trifluorodotriacontane-12-sulfonic acid
CID 175161770

Frequently Asked Questions

What is the IUPAC name of 3,4-diethyl-5,6,7,8,9,10,11,12,14-nonafluorotetradecane-3-sulfonic acid?
The IUPAC name of 3,4-diethyl-5,6,7,8,9,10,11,12,14-nonafluorotetradecane-3-sulfonic acid (CID 175529274) is 3,4-diethyl-5,6,7,8,9,10,11,12,14-nonafluorotetradecane-3-sulfonic acid.
What is the SMILES notation for 3,4-diethyl-5,6,7,8,9,10,11,12,14-nonafluorotetradecane-3-sulfonic acid?
The canonical SMILES for 3,4-diethyl-5,6,7,8,9,10,11,12,14-nonafluorotetradecane-3-sulfonic acid is CCC(C(F)C(F)C(F)C(F)C(F)C(F)C(F)C(F)CCF)C(CC)(CC)S(=O)(=O)O.
What is the InChIKey of 3,4-diethyl-5,6,7,8,9,10,11,12,14-nonafluorotetradecane-3-sulfonic acid?
The InChIKey is FTHMRXLCIINNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F9O3S/c1-4-9(18(5-2,6-3)31(28,29)30)11(21)13(23)15(25)17(27)16(26)14(24)12(22)10(20)7-8-19/h9-17H,4-8H2,1-3H3,(H,28,29,30).
What are the key properties of 3,4-diethyl-5,6,7,8,9,10,11,12,14-nonafluorotetradecane-3-sulfonic acid?
3,4-diethyl-5,6,7,8,9,10,11,12,14-nonafluorotetradecane-3-sulfonic acid has a molecular weight of 496.48 g/mol, XLogP of 5.52, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethyl-5,6,7,8,9,10,11,12,14-nonafluorotetradecane-3-sulfonic acid is sourced from PubChem (CID 175529274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).