3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

C10H15F6NO5S2 — CID 87431538

IUPAC3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCCCC1
InChIInChI=1S/C10H15F6NO5S2/c11-8(12,10(15,16)24(20,21)22)9(13,14)23(18,19)17-6-4-2-1-3-5-7-17/h1-7H2,(H,20,21,22)
InChIKeySFIBJHCOCCUKED-UHFFFAOYSA-N
MW407.35 g/mol
LogP2.29
Rot. Bonds5

About 3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (PubChem CID 87431538) has the molecular formula C10H15F6NO5S2 and a molecular weight of 407.35 g/mol. Its IUPAC name is 3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
PubChem CID87431538
Molecular FormulaC10H15F6NO5S2
Molecular Weight407.35 g/mol
Exact Mass407.03
IUPAC Name3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCCCC1
InChIInChI=1S/C10H15F6NO5S2/c11-8(12,10(15,16)24(20,21)22)9(13,14)23(18,19)17-6-4-2-1-3-5-7-17/h1-7H2,(H,20,21,22)
InChIKeySFIBJHCOCCUKED-UHFFFAOYSA-N
XLogP2.29
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The IUPAC name of 3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (CID 87431538) is 3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The canonical SMILES for 3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCCCC1.
What is the InChIKey of 3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The InChIKey is SFIBJHCOCCUKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F6NO5S2/c11-8(12,10(15,16)24(20,21)22)9(13,14)23(18,19)17-6-4-2-1-3-5-7-17/h1-7H2,(H,20,21,22).
What are the key properties of 3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid has a molecular weight of 407.35 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is sourced from PubChem (CID 87431538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).