3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluorotetradecylsulfonyl)propanoic acid

C17H9F25O4S — CID 163324028

IUPAC3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluorotetradecylsulfonyl)propanoic acid
SMILESO=C(O)CCS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H9F25O4S/c18-6(19,2-4-47(45,46)3-1-5(43)44)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)14(34,35)15(36,37)16(38,39)17(40,41)42/h1-4H2,(H,43,44)
InChIKeyONQZKTOLRRSSPW-UHFFFAOYSA-N
MW784.27 g/mol
LogP7.82
Rot. Bonds16

About 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluorotetradecylsulfonyl)propanoic acid

3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluorotetradecylsulfonyl)propanoic acid (PubChem CID 163324028) has the molecular formula C17H9F25O4S and a molecular weight of 784.27 g/mol. Its IUPAC name is 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluorotetradecylsulfonyl)propanoic acid.

Molecular Properties

Compound Name3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluorotetradecylsulfonyl)propanoic acid
PubChem CID163324028
Molecular FormulaC17H9F25O4S
Molecular Weight784.27 g/mol
Exact Mass783.98
IUPAC Name3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluorotetradecylsulfonyl)propanoic acid
SMILESO=C(O)CCS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H9F25O4S/c18-6(19,2-4-47(45,46)3-1-5(43)44)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)14(34,35)15(36,37)16(38,39)17(40,41)42/h1-4H2,(H,43,44)
InChIKeyONQZKTOLRRSSPW-UHFFFAOYSA-N
XLogP7.82
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.27
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluorotetradecylsulfonyl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluorotetradecylsulfonyl)propanoic acid?
The IUPAC name of 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluorotetradecylsulfonyl)propanoic acid (CID 163324028) is 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluorotetradecylsulfonyl)propanoic acid.
What is the SMILES notation for 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluorotetradecylsulfonyl)propanoic acid?
The canonical SMILES for 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluorotetradecylsulfonyl)propanoic acid is O=C(O)CCS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluorotetradecylsulfonyl)propanoic acid?
The InChIKey is ONQZKTOLRRSSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F25O4S/c18-6(19,2-4-47(45,46)3-1-5(43)44)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)14(34,35)15(36,37)16(38,39)17(40,41)42/h1-4H2,(H,43,44).
What are the key properties of 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluorotetradecylsulfonyl)propanoic acid?
3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluorotetradecylsulfonyl)propanoic acid has a molecular weight of 784.27 g/mol, XLogP of 7.82, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluorotetradecylsulfonyl)propanoic acid is sourced from PubChem (CID 163324028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).