[carbamoyl(sulfinato)amino]-trifluoromethane

C2H2F3N2O3S- — CID 123473839

IUPAC[carbamoyl(sulfinato)amino]-trifluoromethane
SMILESNC(=O)N(S(=O)[O-])C(F)(F)F
InChIInChI=1S/C2H3F3N2O3S/c3-2(4,5)7(1(6)8)11(9)10/h(H2,6,8)(H,9,10)/p-1
InChIKeyYLXJKNBLPADXQS-UHFFFAOYSA-M
MW191.11 g/mol
LogP-0.32
Rot. Bonds1

About [carbamoyl(sulfinato)amino]-trifluoromethane

[carbamoyl(sulfinato)amino]-trifluoromethane (PubChem CID 123473839) has the molecular formula C2H2F3N2O3S- and a molecular weight of 191.11 g/mol. Its IUPAC name is [carbamoyl(sulfinato)amino]-trifluoromethane.

Molecular Properties

Compound Name[carbamoyl(sulfinato)amino]-trifluoromethane
PubChem CID123473839
Molecular FormulaC2H2F3N2O3S-
Molecular Weight191.11 g/mol
Exact Mass190.97
IUPAC Name[carbamoyl(sulfinato)amino]-trifluoromethane
SMILESNC(=O)N(S(=O)[O-])C(F)(F)F
InChIInChI=1S/C2H3F3N2O3S/c3-2(4,5)7(1(6)8)11(9)10/h(H2,6,8)(H,9,10)/p-1
InChIKeyYLXJKNBLPADXQS-UHFFFAOYSA-M
XLogP-0.32
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.11
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

lithium 2-[sulfinato(trifluoromethyl)carbamoyl]oxypropane
CID 165129206
1-cyclopropyl-1-(trifluoromethyl)urea
CID 175891768
amino-[carbamoyloxy(sulfinato)amino]-oxomethane
CID 91237826
2-[carbamoyl(sulfinato)carbamoyl]oxy-2-methylpropane
CID 91488525
1,1,1-trifluoro-2-oxo-2-(sulfinatoamino)ethane
CID 57062778
1,1,1,2,2-pentafluoro-2-[1,1,2,2,2-pentafluoroethyl(sulfinato)amino]ethane
CID 162617772
CID 149433419
CID 149433419
carbamic acid;hydrogen sulfite;hydrochloride
CID 174945498
azanium;sodium;hydrogen sulfite;urea
CID 161388694
sodium 2-ethoxy-1,1-difluoro-2-oxoethanesulfinate
CID 163366112
amino-[[carbamoyl(sulfinato)sulfamoyl]amino]-oxomethane
CID 146346957
CID 175447922
CID 175447922

Frequently Asked Questions

What is the IUPAC name of [carbamoyl(sulfinato)amino]-trifluoromethane?
The IUPAC name of [carbamoyl(sulfinato)amino]-trifluoromethane (CID 123473839) is [carbamoyl(sulfinato)amino]-trifluoromethane.
What is the SMILES notation for [carbamoyl(sulfinato)amino]-trifluoromethane?
The canonical SMILES for [carbamoyl(sulfinato)amino]-trifluoromethane is NC(=O)N(S(=O)[O-])C(F)(F)F.
What is the InChIKey of [carbamoyl(sulfinato)amino]-trifluoromethane?
The InChIKey is YLXJKNBLPADXQS-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H3F3N2O3S/c3-2(4,5)7(1(6)8)11(9)10/h(H2,6,8)(H,9,10)/p-1.
What are the key properties of [carbamoyl(sulfinato)amino]-trifluoromethane?
[carbamoyl(sulfinato)amino]-trifluoromethane has a molecular weight of 191.11 g/mol, XLogP of -0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [carbamoyl(sulfinato)amino]-trifluoromethane is sourced from PubChem (CID 123473839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).