N-butylmethanesulfonamide;2,2,2-trifluoroacetic acid

C7H14F3NO4S — CID 118512625

IUPACN-butylmethanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCCCNS(C)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C5H13NO2S.C2HF3O2/c1-3-4-5-6-9(2,7)8;3-2(4,5)1(6)7/h6H,3-5H2,1-2H3;(H,6,7)
InChIKeyYEXIESYDGWGFIL-UHFFFAOYSA-N
MW265.25 g/mol
LogP0.97
Rot. Bonds4

About N-butylmethanesulfonamide;2,2,2-trifluoroacetic acid

N-butylmethanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 118512625) has the molecular formula C7H14F3NO4S and a molecular weight of 265.25 g/mol. Its IUPAC name is N-butylmethanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-butylmethanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID118512625
Molecular FormulaC7H14F3NO4S
Molecular Weight265.25 g/mol
Exact Mass265.06
IUPAC NameN-butylmethanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCCCNS(C)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C5H13NO2S.C2HF3O2/c1-3-4-5-6-9(2,7)8;3-2(4,5)1(6)7/h6H,3-5H2,1-2H3;(H,6,7)
InChIKeyYEXIESYDGWGFIL-UHFFFAOYSA-N
XLogP0.97
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.25
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butylmethanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-butylmethanesulfonamide;2,2,2-trifluoroacetic acid (CID 118512625) is N-butylmethanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-butylmethanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-butylmethanesulfonamide;2,2,2-trifluoroacetic acid is CCCCNS(C)(=O)=O.O=C(O)C(F)(F)F.
What is the InChIKey of N-butylmethanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is YEXIESYDGWGFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO2S.C2HF3O2/c1-3-4-5-6-9(2,7)8;3-2(4,5)1(6)7/h6H,3-5H2,1-2H3;(H,6,7).
What are the key properties of N-butylmethanesulfonamide;2,2,2-trifluoroacetic acid?
N-butylmethanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 265.25 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butylmethanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118512625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).