4-piperidin-1-ylbutane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C11H20F6N2O7S3 — CID 56973024

IUPAC4-piperidin-1-ylbutane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESO=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)(O)CCCCN1CCCCC1
InChIInChI=1S/C9H19NO3S.C2HF6NO4S2/c11-14(12,13)9-5-4-8-10-6-2-1-3-7-10;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h1-9H2,(H,11,12,13);9H
InChIKeyIMVWFEMFPIUJGS-UHFFFAOYSA-N
MW502.48 g/mol
LogP1.42
Rot. Bonds7

About 4-piperidin-1-ylbutane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

4-piperidin-1-ylbutane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 56973024) has the molecular formula C11H20F6N2O7S3 and a molecular weight of 502.48 g/mol. Its IUPAC name is 4-piperidin-1-ylbutane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Name4-piperidin-1-ylbutane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID56973024
Molecular FormulaC11H20F6N2O7S3
Molecular Weight502.48 g/mol
Exact Mass502.03
IUPAC Name4-piperidin-1-ylbutane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESO=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)(O)CCCCN1CCCCC1
InChIInChI=1S/C9H19NO3S.C2HF6NO4S2/c11-14(12,13)9-5-4-8-10-6-2-1-3-7-10;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h1-9H2,(H,11,12,13);9H
InChIKeyIMVWFEMFPIUJGS-UHFFFAOYSA-N
XLogP1.42
TPSA137.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.48
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 4-piperidin-1-ylbutane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of 4-piperidin-1-ylbutane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 56973024) is 4-piperidin-1-ylbutane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for 4-piperidin-1-ylbutane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for 4-piperidin-1-ylbutane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)(O)CCCCN1CCCCC1.
What is the InChIKey of 4-piperidin-1-ylbutane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is IMVWFEMFPIUJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S.C2HF6NO4S2/c11-14(12,13)9-5-4-8-10-6-2-1-3-7-10;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h1-9H2,(H,11,12,13);9H.
What are the key properties of 4-piperidin-1-ylbutane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
4-piperidin-1-ylbutane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 502.48 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-piperidin-1-ylbutane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 56973024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).