[4-amino-3-(trifluoromethyl)phenyl] methanesulfonate

C8H8F3NO3S — CID 121271151

IUPAC[4-amino-3-(trifluoromethyl)phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C8H8F3NO3S/c1-16(13,14)15-5-2-3-7(12)6(4-5)8(9,10)11/h2-4H,12H2,1H3
InChIKeyOEZMJOOKACAOCO-UHFFFAOYSA-N
MW255.22 g/mol
LogP1.63
Rot. Bonds2

About [4-amino-3-(trifluoromethyl)phenyl] methanesulfonate

[4-amino-3-(trifluoromethyl)phenyl] methanesulfonate (PubChem CID 121271151) has the molecular formula C8H8F3NO3S and a molecular weight of 255.22 g/mol. Its IUPAC name is [4-amino-3-(trifluoromethyl)phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-amino-3-(trifluoromethyl)phenyl] methanesulfonate
PubChem CID121271151
Molecular FormulaC8H8F3NO3S
Molecular Weight255.22 g/mol
Exact Mass255.02
IUPAC Name[4-amino-3-(trifluoromethyl)phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C8H8F3NO3S/c1-16(13,14)15-5-2-3-7(12)6(4-5)8(9,10)11/h2-4H,12H2,1H3
InChIKeyOEZMJOOKACAOCO-UHFFFAOYSA-N
XLogP1.63
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-2-(trifluoromethyl)aniline
CID 22601721
[4-chloro-3-[chloro(difluoro)methyl]phenyl] methanesulfonate
CID 124928407
4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)aniline
CID 171391113
(6-aminonaphthalen-2-yl) methanesulfonate
CID 54353841
4-(3-methoxyphenoxy)-2-(trifluoromethyl)aniline
CID 26189930
4-(4-methylsulfanylphenoxy)-2-(trifluoromethyl)aniline
CID 63647439
(3,4-difluorophenyl) methanesulfonate
CID 42634857
4-[2-(dimethylamino)-2-methylpropoxy]-2-(trifluoromethyl)aniline
CID 79679748
4-(2-bromoethoxy)-2-(trifluoromethyl)aniline
CID 168997372
2-tert-butyl-4-methylsulfonyloxybenzenesulfonate
CID 176845919
4-methyl-2-(trifluoromethyl)aniline
CID 2737710
4-(2,4-dimethylphenoxy)-2-(trifluoromethyl)aniline
CID 26189911

Frequently Asked Questions

What is the IUPAC name of [4-amino-3-(trifluoromethyl)phenyl] methanesulfonate?
The IUPAC name of [4-amino-3-(trifluoromethyl)phenyl] methanesulfonate (CID 121271151) is [4-amino-3-(trifluoromethyl)phenyl] methanesulfonate.
What is the SMILES notation for [4-amino-3-(trifluoromethyl)phenyl] methanesulfonate?
The canonical SMILES for [4-amino-3-(trifluoromethyl)phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(N)c(C(F)(F)F)c1.
What is the InChIKey of [4-amino-3-(trifluoromethyl)phenyl] methanesulfonate?
The InChIKey is OEZMJOOKACAOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO3S/c1-16(13,14)15-5-2-3-7(12)6(4-5)8(9,10)11/h2-4H,12H2,1H3.
What are the key properties of [4-amino-3-(trifluoromethyl)phenyl] methanesulfonate?
[4-amino-3-(trifluoromethyl)phenyl] methanesulfonate has a molecular weight of 255.22 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-(trifluoromethyl)phenyl] methanesulfonate is sourced from PubChem (CID 121271151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).