butane-2-sulfonic acid;2-(trifluoromethylsulfonylamino)ethyl 2-methylbutanoate

C12H24F3NO7S2 — CID 91533885

IUPACbutane-2-sulfonic acid;2-(trifluoromethylsulfonylamino)ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCNS(=O)(=O)C(F)(F)F.CCC(C)S(=O)(=O)O
InChIInChI=1S/C8H14F3NO4S.C4H10O3S/c1-3-6(2)7(13)16-5-4-12-17(14,15)8(9,10)11;1-3-4(2)8(5,6)7/h6,12H,3-5H2,1-2H3;4H,3H2,1-2H3,(H,5,6,7)
InChIKeyUFCHRZKFYAVVGV-UHFFFAOYSA-N
MW415.45 g/mol
LogP1.69
Rot. Bonds8

About butane-2-sulfonic acid;2-(trifluoromethylsulfonylamino)ethyl 2-methylbutanoate

butane-2-sulfonic acid;2-(trifluoromethylsulfonylamino)ethyl 2-methylbutanoate (PubChem CID 91533885) has the molecular formula C12H24F3NO7S2 and a molecular weight of 415.45 g/mol. Its IUPAC name is butane-2-sulfonic acid;2-(trifluoromethylsulfonylamino)ethyl 2-methylbutanoate.

Molecular Properties

Compound Namebutane-2-sulfonic acid;2-(trifluoromethylsulfonylamino)ethyl 2-methylbutanoate
PubChem CID91533885
Molecular FormulaC12H24F3NO7S2
Molecular Weight415.45 g/mol
Exact Mass415.09
IUPAC Namebutane-2-sulfonic acid;2-(trifluoromethylsulfonylamino)ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCNS(=O)(=O)C(F)(F)F.CCC(C)S(=O)(=O)O
InChIInChI=1S/C8H14F3NO4S.C4H10O3S/c1-3-6(2)7(13)16-5-4-12-17(14,15)8(9,10)11;1-3-4(2)8(5,6)7/h6,12H,3-5H2,1-2H3;4H,3H2,1-2H3,(H,5,6,7)
InChIKeyUFCHRZKFYAVVGV-UHFFFAOYSA-N
XLogP1.69
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 butane-2-sulfonic acid;2-(trifluoromethylsulfonylamino)ethyl 2-methylbutanoate?
The IUPAC name of butane-2-sulfonic acid;2-(trifluoromethylsulfonylamino)ethyl 2-methylbutanoate (CID 91533885) is butane-2-sulfonic acid;2-(trifluoromethylsulfonylamino)ethyl 2-methylbutanoate.
What is the SMILES notation for butane-2-sulfonic acid;2-(trifluoromethylsulfonylamino)ethyl 2-methylbutanoate?
The canonical SMILES for butane-2-sulfonic acid;2-(trifluoromethylsulfonylamino)ethyl 2-methylbutanoate is CCC(C)C(=O)OCCNS(=O)(=O)C(F)(F)F.CCC(C)S(=O)(=O)O.
What is the InChIKey of butane-2-sulfonic acid;2-(trifluoromethylsulfonylamino)ethyl 2-methylbutanoate?
The InChIKey is UFCHRZKFYAVVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO4S.C4H10O3S/c1-3-6(2)7(13)16-5-4-12-17(14,15)8(9,10)11;1-3-4(2)8(5,6)7/h6,12H,3-5H2,1-2H3;4H,3H2,1-2H3,(H,5,6,7).
What are the key properties of butane-2-sulfonic acid;2-(trifluoromethylsulfonylamino)ethyl 2-methylbutanoate?
butane-2-sulfonic acid;2-(trifluoromethylsulfonylamino)ethyl 2-methylbutanoate has a molecular weight of 415.45 g/mol, XLogP of 1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane-2-sulfonic acid;2-(trifluoromethylsulfonylamino)ethyl 2-methylbutanoate is sourced from PubChem (CID 91533885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).