3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonylamino)propane-1-sulfonic acid

C13H8F21NO5S2 — CID 163323935

IUPAC3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonylamino)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)F
InChIInChI=1S/C13H8F21NO5S2/c14-4(15,6(18,19)8(22,23)10(26,27)12(30,31)32)5(16,17)7(20,21)9(24,25)11(28,29)13(33,34)42(39,40)35-2-1-3-41(36,37)38/h35H,1-3H2,(H,36,37,38)
InChIKeyLOAZVGJVVRJLGW-UHFFFAOYSA-N
MW721.30 g/mol
LogP5.42
Rot. Bonds14

About 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonylamino)propane-1-sulfonic acid

3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonylamino)propane-1-sulfonic acid (PubChem CID 163323935) has the molecular formula C13H8F21NO5S2 and a molecular weight of 721.30 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonylamino)propane-1-sulfonic acid
PubChem CID163323935
Molecular FormulaC13H8F21NO5S2
Molecular Weight721.30 g/mol
Exact Mass720.95
IUPAC Name3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonylamino)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)F
InChIInChI=1S/C13H8F21NO5S2/c14-4(15,6(18,19)8(22,23)10(26,27)12(30,31)32)5(16,17)7(20,21)9(24,25)11(28,29)13(33,34)42(39,40)35-2-1-3-41(36,37)38/h35H,1-3H2,(H,36,37,38)
InChIKeyLOAZVGJVVRJLGW-UHFFFAOYSA-N
XLogP5.42
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.30
LogP ≤ 55.42
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonylamino)propane-1-sulfonic acid?
The IUPAC name of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonylamino)propane-1-sulfonic acid (CID 163323935) is 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonylamino)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)F.
What is the InChIKey of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonylamino)propane-1-sulfonic acid?
The InChIKey is LOAZVGJVVRJLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F21NO5S2/c14-4(15,6(18,19)8(22,23)10(26,27)12(30,31)32)5(16,17)7(20,21)9(24,25)11(28,29)13(33,34)42(39,40)35-2-1-3-41(36,37)38/h35H,1-3H2,(H,36,37,38).
What are the key properties of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonylamino)propane-1-sulfonic acid?
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonylamino)propane-1-sulfonic acid has a molecular weight of 721.30 g/mol, XLogP of 5.42, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonylamino)propane-1-sulfonic acid is sourced from PubChem (CID 163323935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).