1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10-octadecafluorodecane-1-sulfonic acid;prop-2-en-1-amine

C13H11F18NO3S — CID 175165530

IUPAC1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10-octadecafluorodecane-1-sulfonic acid;prop-2-en-1-amine
SMILESC=CCN.O=S(=O)(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)F
InChIInChI=1S/C10H4F18O3S.C3H7N/c11-1(2(12)13)4(15,16)6(19,20)8(23,24)10(27,28)9(25,26)7(21,22)5(17,18)3(14)32(29,30)31;1-2-3-4/h1-3H,(H,29,30,31);2H,1,3-4H2
InChIKeyKTAKTWOVKMTLSJ-UHFFFAOYSA-N
MW603.27 g/mol
LogP5.35
Rot. Bonds11

About 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10-octadecafluorodecane-1-sulfonic acid;prop-2-en-1-amine

1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10-octadecafluorodecane-1-sulfonic acid;prop-2-en-1-amine (PubChem CID 175165530) has the molecular formula C13H11F18NO3S and a molecular weight of 603.27 g/mol. Its IUPAC name is 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10-octadecafluorodecane-1-sulfonic acid;prop-2-en-1-amine.

Molecular Properties

Compound Name1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10-octadecafluorodecane-1-sulfonic acid;prop-2-en-1-amine
PubChem CID175165530
Molecular FormulaC13H11F18NO3S
Molecular Weight603.27 g/mol
Exact Mass603.02
IUPAC Name1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10-octadecafluorodecane-1-sulfonic acid;prop-2-en-1-amine
SMILESC=CCN.O=S(=O)(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)F
InChIInChI=1S/C10H4F18O3S.C3H7N/c11-1(2(12)13)4(15,16)6(19,20)8(23,24)10(27,28)9(25,26)7(21,22)5(17,18)3(14)32(29,30)31;1-2-3-4/h1-3H,(H,29,30,31);2H,1,3-4H2
InChIKeyKTAKTWOVKMTLSJ-UHFFFAOYSA-N
XLogP5.35
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.27
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10-octadecafluorodecane-1-sulfonic acid;prop-2-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10-octadecafluorodecane-1-sulfonic acid;prop-2-en-1-amine?
The IUPAC name of 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10-octadecafluorodecane-1-sulfonic acid;prop-2-en-1-amine (CID 175165530) is 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10-octadecafluorodecane-1-sulfonic acid;prop-2-en-1-amine.
What is the SMILES notation for 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10-octadecafluorodecane-1-sulfonic acid;prop-2-en-1-amine?
The canonical SMILES for 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10-octadecafluorodecane-1-sulfonic acid;prop-2-en-1-amine is C=CCN.O=S(=O)(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)F.
What is the InChIKey of 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10-octadecafluorodecane-1-sulfonic acid;prop-2-en-1-amine?
The InChIKey is KTAKTWOVKMTLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F18O3S.C3H7N/c11-1(2(12)13)4(15,16)6(19,20)8(23,24)10(27,28)9(25,26)7(21,22)5(17,18)3(14)32(29,30)31;1-2-3-4/h1-3H,(H,29,30,31);2H,1,3-4H2.
What are the key properties of 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10-octadecafluorodecane-1-sulfonic acid;prop-2-en-1-amine?
1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10-octadecafluorodecane-1-sulfonic acid;prop-2-en-1-amine has a molecular weight of 603.27 g/mol, XLogP of 5.35, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10-octadecafluorodecane-1-sulfonic acid;prop-2-en-1-amine is sourced from PubChem (CID 175165530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).