azane;7,7,7-trifluoroheptane-1-sulfonic acid

C7H16F3NO3S — CID 171928985

IUPACazane;7,7,7-trifluoroheptane-1-sulfonic acid
SMILESN.O=S(=O)(O)CCCCCCC(F)(F)F
InChIInChI=1S/C7H13F3O3S.H3N/c8-7(9,10)5-3-1-2-4-6-14(11,12)13;/h1-6H2,(H,11,12,13);1H3
InChIKeyVCNZQJVTEUXTCN-UHFFFAOYSA-N
MW251.27 g/mol
LogP2.55
Rot. Bonds6

About azane;7,7,7-trifluoroheptane-1-sulfonic acid

azane;7,7,7-trifluoroheptane-1-sulfonic acid (PubChem CID 171928985) has the molecular formula C7H16F3NO3S and a molecular weight of 251.27 g/mol. Its IUPAC name is azane;7,7,7-trifluoroheptane-1-sulfonic acid.

Molecular Properties

Compound Nameazane;7,7,7-trifluoroheptane-1-sulfonic acid
PubChem CID171928985
Molecular FormulaC7H16F3NO3S
Molecular Weight251.27 g/mol
Exact Mass251.08
IUPAC Nameazane;7,7,7-trifluoroheptane-1-sulfonic acid
SMILESN.O=S(=O)(O)CCCCCCC(F)(F)F
InChIInChI=1S/C7H13F3O3S.H3N/c8-7(9,10)5-3-1-2-4-6-14(11,12)13;/h1-6H2,(H,11,12,13);1H3
InChIKeyVCNZQJVTEUXTCN-UHFFFAOYSA-N
XLogP2.55
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azane;9,9,9-trifluorononane-1-sulfonic acid
CID 171929032
7,7,7-trifluoroheptane-1-sulfonic acid
CID 134206344
pyridine;9,9,9-trifluorononane-1-sulfonic acid
CID 171929138
octane-1,8-disulfonic acid
CID 18172926
7,7,7-trifluoro-6-methyl-6-(trifluoromethyl)heptane-1-sulfonic acid
CID 142684707
1,1,8,8,8-pentafluorooctane-1-sulfonic acid
CID 141491851
pentane-1,5-disulfonic acid;hydrate
CID 133062445
(4-methylphenyl)-diphenylphosphane;10,10,10-trifluorodecane-1-sulfonic acid
CID 162621565
sodium;hydride;octadecane-1,18-disulfonic acid
CID 174554044
sodium;decane-1,10-disulfonic acid;hydride
CID 173097800
strontium;hexane-1,6-disulfonic acid;hydride
CID 173065455
12-fluorododecane-1-sulfonic acid
CID 122480998

Frequently Asked Questions

What is the IUPAC name of azane;7,7,7-trifluoroheptane-1-sulfonic acid?
The IUPAC name of azane;7,7,7-trifluoroheptane-1-sulfonic acid (CID 171928985) is azane;7,7,7-trifluoroheptane-1-sulfonic acid.
What is the SMILES notation for azane;7,7,7-trifluoroheptane-1-sulfonic acid?
The canonical SMILES for azane;7,7,7-trifluoroheptane-1-sulfonic acid is N.O=S(=O)(O)CCCCCCC(F)(F)F.
What is the InChIKey of azane;7,7,7-trifluoroheptane-1-sulfonic acid?
The InChIKey is VCNZQJVTEUXTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3O3S.H3N/c8-7(9,10)5-3-1-2-4-6-14(11,12)13;/h1-6H2,(H,11,12,13);1H3.
What are the key properties of azane;7,7,7-trifluoroheptane-1-sulfonic acid?
azane;7,7,7-trifluoroheptane-1-sulfonic acid has a molecular weight of 251.27 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;7,7,7-trifluoroheptane-1-sulfonic acid is sourced from PubChem (CID 171928985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).