4-(dibutylamino)butane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C14H28F6N2O7S3 — CID 56973048

IUPAC4-(dibutylamino)butane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCCN(CCCC)CCCCS(=O)(=O)O.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H27NO3S.C2HF6NO4S2/c1-3-5-9-13(10-6-4-2)11-7-8-12-17(14,15)16;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-12H2,1-2H3,(H,14,15,16);9H
InChIKeyYSELLKTWVKQADJ-UHFFFAOYSA-N
MW546.57 g/mol
LogP2.83
Rot. Bonds13

About 4-(dibutylamino)butane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

4-(dibutylamino)butane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 56973048) has the molecular formula C14H28F6N2O7S3 and a molecular weight of 546.57 g/mol. Its IUPAC name is 4-(dibutylamino)butane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Name4-(dibutylamino)butane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID56973048
Molecular FormulaC14H28F6N2O7S3
Molecular Weight546.57 g/mol
Exact Mass546.10
IUPAC Name4-(dibutylamino)butane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCCN(CCCC)CCCCS(=O)(=O)O.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H27NO3S.C2HF6NO4S2/c1-3-5-9-13(10-6-4-2)11-7-8-12-17(14,15)16;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-12H2,1-2H3,(H,14,15,16);9H
InChIKeyYSELLKTWVKQADJ-UHFFFAOYSA-N
XLogP2.83
TPSA137.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.57
LogP ≤ 52.83
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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Related Compounds

3-(diethylamino)propane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 56973050
3-[dodecyl-[2-[dodecyl(3-sulfopropyl)amino]ethyl]amino]propane-1-sulfonic acid
CID 102039556
nonane;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 175845377
7-[bis(trifluoromethyl)amino]heptane-1-sulfonic acid
CID 102025506
N,N-dibutyl-4-methylsulfonylbutan-1-amine
CID 58058792
4-[bis(2-hydroxyethyl)amino]butane-1-sulfonic acid
CID 22348636
bis(N,N-dihexylhexan-1-amine);sulfuric acid
CID 71357248
N,N-dihexylhexan-1-amine;sulfuric acid
CID 172853690
gold;pentane-1-sulfonic acid
CID 174800543
decane-1-sulfonic acid
CID 157391186
CID 172750944
CID 172750944
2-[butyl(2-hydroxyethyl)amino]ethanol;methanesulfonic acid
CID 131862284

Frequently Asked Questions

What is the IUPAC name of 4-(dibutylamino)butane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of 4-(dibutylamino)butane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 56973048) is 4-(dibutylamino)butane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for 4-(dibutylamino)butane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for 4-(dibutylamino)butane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is CCCCN(CCCC)CCCCS(=O)(=O)O.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-(dibutylamino)butane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is YSELLKTWVKQADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO3S.C2HF6NO4S2/c1-3-5-9-13(10-6-4-2)11-7-8-12-17(14,15)16;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-12H2,1-2H3,(H,14,15,16);9H.
What are the key properties of 4-(dibutylamino)butane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
4-(dibutylamino)butane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 546.57 g/mol, XLogP of 2.83, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dibutylamino)butane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 56973048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).