3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecylsulfonylamino)propane-1-sulfonic acid

C16H8F27NO5S2 — CID 163323938

IUPAC3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecylsulfonylamino)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNS(=O)(=O)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)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H8F27NO5S2/c17-4(18,5(19,20)7(23,24)9(27,28)11(31,32)13(35,36)15(39,40)41)6(21,22)8(25,26)10(29,30)12(33,34)14(37,38)16(42,43)51(48,49)44-2-1-3-50(45,46)47/h44H,1-3H2,(H,45,46,47)
InChIKeyLFAGUOFODBUBPR-UHFFFAOYSA-N
MW871.32 g/mol
LogP7.33
Rot. Bonds17

About 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecylsulfonylamino)propane-1-sulfonic acid

3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecylsulfonylamino)propane-1-sulfonic acid (PubChem CID 163323938) has the molecular formula C16H8F27NO5S2 and a molecular weight of 871.32 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecylsulfonylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecylsulfonylamino)propane-1-sulfonic acid
PubChem CID163323938
Molecular FormulaC16H8F27NO5S2
Molecular Weight871.32 g/mol
Exact Mass870.94
IUPAC Name3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecylsulfonylamino)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNS(=O)(=O)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)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H8F27NO5S2/c17-4(18,5(19,20)7(23,24)9(27,28)11(31,32)13(35,36)15(39,40)41)6(21,22)8(25,26)10(29,30)12(33,34)14(37,38)16(42,43)51(48,49)44-2-1-3-50(45,46)47/h44H,1-3H2,(H,45,46,47)
InChIKeyLFAGUOFODBUBPR-UHFFFAOYSA-N
XLogP7.33
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.32
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecylsulfonylamino)propane-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecylsulfonylamino)propane-1-sulfonic acid?
The IUPAC name of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecylsulfonylamino)propane-1-sulfonic acid (CID 163323938) is 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecylsulfonylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecylsulfonylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecylsulfonylamino)propane-1-sulfonic acid is O=S(=O)(O)CCCNS(=O)(=O)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)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecylsulfonylamino)propane-1-sulfonic acid?
The InChIKey is LFAGUOFODBUBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F27NO5S2/c17-4(18,5(19,20)7(23,24)9(27,28)11(31,32)13(35,36)15(39,40)41)6(21,22)8(25,26)10(29,30)12(33,34)14(37,38)16(42,43)51(48,49)44-2-1-3-50(45,46)47/h44H,1-3H2,(H,45,46,47).
What are the key properties of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecylsulfonylamino)propane-1-sulfonic acid?
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecylsulfonylamino)propane-1-sulfonic acid has a molecular weight of 871.32 g/mol, XLogP of 7.33, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecylsulfonylamino)propane-1-sulfonic acid is sourced from PubChem (CID 163323938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).