2,2,2-trifluoroethyl 4-(methoxycarbonylamino)benzenesulfonate

C10H10F3NO5S — CID 3391907

IUPAC2,2,2-trifluoroethyl 4-(methoxycarbonylamino)benzenesulfonate
SMILESCOC(=O)Nc1ccc(S(=O)(=O)OCC(F)(F)F)cc1
InChIInChI=1S/C10H10F3NO5S/c1-18-9(15)14-7-2-4-8(5-3-7)20(16,17)19-6-10(11,12)13/h2-5H,6H2,1H3,(H,14,15)
InChIKeyAMDYTSUJXJLEKS-UHFFFAOYSA-N
MW313.25 g/mol
LogP2.13
Rot. Bonds4

About 2,2,2-trifluoroethyl 4-(methoxycarbonylamino)benzenesulfonate

2,2,2-trifluoroethyl 4-(methoxycarbonylamino)benzenesulfonate (PubChem CID 3391907) has the molecular formula C10H10F3NO5S and a molecular weight of 313.25 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-(methoxycarbonylamino)benzenesulfonate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-(methoxycarbonylamino)benzenesulfonate
PubChem CID3391907
Molecular FormulaC10H10F3NO5S
Molecular Weight313.25 g/mol
Exact Mass313.02
IUPAC Name2,2,2-trifluoroethyl 4-(methoxycarbonylamino)benzenesulfonate
SMILESCOC(=O)Nc1ccc(S(=O)(=O)OCC(F)(F)F)cc1
InChIInChI=1S/C10H10F3NO5S/c1-18-9(15)14-7-2-4-8(5-3-7)20(16,17)19-6-10(11,12)13/h2-5H,6H2,1H3,(H,14,15)
InChIKeyAMDYTSUJXJLEKS-UHFFFAOYSA-N
XLogP2.13
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.25
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoroethyl N-(4-ethylsulfonylphenyl)carbamate
CID 65173666
2,2,2-trifluoroethyl 4-tert-butylbenzenesulfonate
CID 134017335
methyl N-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]carbamate
CID 21239301
ethyl 4-acetamidobenzenesulfonate
CID 91726392
methyl N-[4-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoylamino]phenyl]carbamate
CID 55855713
2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate
CID 164747573
methyl N-(4-acetylphenyl)carbamate;propane
CID 177246404
2,2,2-trifluoroethyl N-(4-chlorophenyl)carbamate
CID 9106578
methyl N-[4-[(3-amino-2,2-dimethylpropanoyl)amino]phenyl]carbamate
CID 81490095
methyl N-[4-(cyclohexylsulfamoyl)phenyl]carbamate
CID 6465161
methyl N-[4-(hydroxymethyl)phenyl]carbamate
CID 64793961
1,3-bis[4-(trifluoromethylsulfonyl)phenyl]urea
CID 19433219

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-(methoxycarbonylamino)benzenesulfonate?
The IUPAC name of 2,2,2-trifluoroethyl 4-(methoxycarbonylamino)benzenesulfonate (CID 3391907) is 2,2,2-trifluoroethyl 4-(methoxycarbonylamino)benzenesulfonate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-(methoxycarbonylamino)benzenesulfonate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-(methoxycarbonylamino)benzenesulfonate is COC(=O)Nc1ccc(S(=O)(=O)OCC(F)(F)F)cc1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-(methoxycarbonylamino)benzenesulfonate?
The InChIKey is AMDYTSUJXJLEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO5S/c1-18-9(15)14-7-2-4-8(5-3-7)20(16,17)19-6-10(11,12)13/h2-5H,6H2,1H3,(H,14,15).
What are the key properties of 2,2,2-trifluoroethyl 4-(methoxycarbonylamino)benzenesulfonate?
2,2,2-trifluoroethyl 4-(methoxycarbonylamino)benzenesulfonate has a molecular weight of 313.25 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-(methoxycarbonylamino)benzenesulfonate is sourced from PubChem (CID 3391907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).