(2,2,2-trifluoroethylsulfonylamino)methanesulfinic acid

C3H6F3NO4S2 — CID 87186721

IUPAC(2,2,2-trifluoroethylsulfonylamino)methanesulfinic acid
SMILESO=S(O)CNS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C3H6F3NO4S2/c4-3(5,6)1-13(10,11)7-2-12(8)9/h7H,1-2H2,(H,8,9)
InChIKeyFBMNSGPGSPNQBS-UHFFFAOYSA-N
MW241.21 g/mol
LogP-0.35
Rot. Bonds4

About (2,2,2-trifluoroethylsulfonylamino)methanesulfinic acid

(2,2,2-trifluoroethylsulfonylamino)methanesulfinic acid (PubChem CID 87186721) has the molecular formula C3H6F3NO4S2 and a molecular weight of 241.21 g/mol. Its IUPAC name is (2,2,2-trifluoroethylsulfonylamino)methanesulfinic acid.

Molecular Properties

Compound Name(2,2,2-trifluoroethylsulfonylamino)methanesulfinic acid
PubChem CID87186721
Molecular FormulaC3H6F3NO4S2
Molecular Weight241.21 g/mol
Exact Mass240.97
IUPAC Name(2,2,2-trifluoroethylsulfonylamino)methanesulfinic acid
SMILESO=S(O)CNS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C3H6F3NO4S2/c4-3(5,6)1-13(10,11)7-2-12(8)9/h7H,1-2H2,(H,8,9)
InChIKeyFBMNSGPGSPNQBS-UHFFFAOYSA-N
XLogP-0.35
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,2,2-trifluoroethylsulfonylamino)methylboronic acid
CID 123694666
2,2,2-trifluoroethanesulfonic acid;hydrochloride
CID 88652100
(2,2,2-trifluoroethylsulfonylamino)methyl 2-iodo-2-methylbutanoate
CID 131966890
2,2,2-trifluoroethanesulfonyl fluoride
CID 12929868
1,1,1-trifluoro-2-[sulfino(2,2,2-trifluoroethyl)amino]ethane
CID 91273390
CID 87103721
CID 87103721
2,2,2-trifluoro-N-hydroxy-N-(2,2,2-trifluoroethylsulfonyl)ethanesulfonamide
CID 162606518
(tert-butylamino)methanesulfinic acid
CID 15204693
ethane-1,2-diol;bis(2,2,2-trifluoroethanesulfonic acid)
CID 87292403
2,2,2-trifluoroethanesulfonyl iodide
CID 147408811
2-[methylamino(sulfino)amino]propane
CID 150376162
2,2-difluoro-3-(2,2,2-trifluoroethylsulfamoylamino)propan-1-ol
CID 106170327

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroethylsulfonylamino)methanesulfinic acid?
The IUPAC name of (2,2,2-trifluoroethylsulfonylamino)methanesulfinic acid (CID 87186721) is (2,2,2-trifluoroethylsulfonylamino)methanesulfinic acid.
What is the SMILES notation for (2,2,2-trifluoroethylsulfonylamino)methanesulfinic acid?
The canonical SMILES for (2,2,2-trifluoroethylsulfonylamino)methanesulfinic acid is O=S(O)CNS(=O)(=O)CC(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroethylsulfonylamino)methanesulfinic acid?
The InChIKey is FBMNSGPGSPNQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6F3NO4S2/c4-3(5,6)1-13(10,11)7-2-12(8)9/h7H,1-2H2,(H,8,9).
What are the key properties of (2,2,2-trifluoroethylsulfonylamino)methanesulfinic acid?
(2,2,2-trifluoroethylsulfonylamino)methanesulfinic acid has a molecular weight of 241.21 g/mol, XLogP of -0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroethylsulfonylamino)methanesulfinic acid is sourced from PubChem (CID 87186721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).