2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane-1-sulfonic acid

C7H3F13O3S — CID 18945752

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane-1-sulfonic acid
SMILESO=S(=O)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H3F13O3S/c8-2(9,1-24(21,22)23)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h1H2,(H,21,22,23)
InChIKeyAHKBHDQYKYNFLM-UHFFFAOYSA-N
MW414.14 g/mol
LogP3.61
Rot. Bonds6

About 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane-1-sulfonic acid

2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane-1-sulfonic acid (PubChem CID 18945752) has the molecular formula C7H3F13O3S and a molecular weight of 414.14 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane-1-sulfonic acid.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane-1-sulfonic acid
PubChem CID18945752
Molecular FormulaC7H3F13O3S
Molecular Weight414.14 g/mol
Exact Mass413.96
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane-1-sulfonic acid
SMILESO=S(=O)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H3F13O3S/c8-2(9,1-24(21,22)23)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h1H2,(H,21,22,23)
InChIKeyAHKBHDQYKYNFLM-UHFFFAOYSA-N
XLogP3.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.14
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane-1-sulfonic acid with MolForge

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

Launch Full Analysis

Related Compounds

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecane-1-sulfonic acid;pyridine
CID 171930025
2,2,3,3,4,4,4-heptafluorobutane-1-sulfonic acid;N-methylmethanamine
CID 171922793
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonic acid
CID 3016044
benzene-1,4-diol;bis(2,2,3,3,4,4,4-heptafluorobutane-1-sulfonic acid)
CID 87329471
sodium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecane-1-sulfonate
CID 141491959
azanium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecane-1-sulfonate
CID 141492304
ethane-1,1-diol;bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonic acid)
CID 87329595
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-docosafluorodecane;trifluoromethanesulfonic acid
CID 87936901
potassium 2,2,3,3,4,4,5,5,5-nonafluoropentane-1-sulfonate
CID 141492237
1,1,1,2,2,3,3-heptafluoro-4-(trifluoromethylsulfonyl)butane
CID 166085431
tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonic acid);2-(hydroxymethyl)-2-methylpropane-1,3-diol
CID 159986928
butane-1,3-diol;bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonic acid)
CID 87353760

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane-1-sulfonic acid?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane-1-sulfonic acid (CID 18945752) is 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane-1-sulfonic acid.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane-1-sulfonic acid?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane-1-sulfonic acid is O=S(=O)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane-1-sulfonic acid?
The InChIKey is AHKBHDQYKYNFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F13O3S/c8-2(9,1-24(21,22)23)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h1H2,(H,21,22,23).
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane-1-sulfonic acid?
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane-1-sulfonic acid has a molecular weight of 414.14 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane-1-sulfonic acid is sourced from PubChem (CID 18945752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).