5-chloro-3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid

C8H3ClF3NO7S — CID 23033925

IUPAC5-chloro-3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid
SMILESO=C(O)c1cc(Cl)cc([N+](=O)[O-])c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H3ClF3NO7S/c9-3-1-4(7(14)15)6(5(2-3)13(16)17)20-21(18,19)8(10,11)12/h1-2H,(H,14,15)
InChIKeyYSXUHVZXJPNWPU-UHFFFAOYSA-N
MW349.63 g/mol
LogP2.17
Rot. Bonds4

About 5-chloro-3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid

5-chloro-3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid (PubChem CID 23033925) has the molecular formula C8H3ClF3NO7S and a molecular weight of 349.63 g/mol. Its IUPAC name is 5-chloro-3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid.

Molecular Properties

Compound Name5-chloro-3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid
PubChem CID23033925
Molecular FormulaC8H3ClF3NO7S
Molecular Weight349.63 g/mol
Exact Mass348.93
IUPAC Name5-chloro-3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid
SMILESO=C(O)c1cc(Cl)cc([N+](=O)[O-])c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H3ClF3NO7S/c9-3-1-4(7(14)15)6(5(2-3)13(16)17)20-21(18,19)8(10,11)12/h1-2H,(H,14,15)
InChIKeyYSXUHVZXJPNWPU-UHFFFAOYSA-N
XLogP2.17
TPSA123.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.63
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-methoxy-3-nitrobenzoic acid
CID 43449069
(4-chloro-2-nitro-6-prop-2-enylphenyl) trifluoromethanesulfonate
CID 90460096
3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid
CID 151161089
(5-chloro-2-nitrophenyl) trifluoromethanesulfonate
CID 122200868
5-chloro-2-fluoro-3-nitrobenzoyl chloride
CID 165349862
(2-nitronaphthalen-1-yl) trifluoromethanesulfonate
CID 87601886
ethyl 3-methyl-5-nitro-4-(trifluoromethylsulfonyloxy)benzoate
CID 89007074
4-chloro-2,6-dinitrobenzenesulfonic acid
CID 3510155
3-chloro-5-nitro-4-(trifluoromethoxy)benzoic acid
CID 121234311
(2-bromo-6-nitrophenyl) trifluoromethanesulfonate
CID 122200849
5-chloro-2-methoxy-3-(2,2,2-trifluoroethylsulfonyl)benzoic acid
CID 43510587
2-chloro-5-nitro-4-(trifluoromethyl)benzoic acid
CID 178201491

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid?
The IUPAC name of 5-chloro-3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid (CID 23033925) is 5-chloro-3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid.
What is the SMILES notation for 5-chloro-3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid?
The canonical SMILES for 5-chloro-3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid is O=C(O)c1cc(Cl)cc([N+](=O)[O-])c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 5-chloro-3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid?
The InChIKey is YSXUHVZXJPNWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF3NO7S/c9-3-1-4(7(14)15)6(5(2-3)13(16)17)20-21(18,19)8(10,11)12/h1-2H,(H,14,15).
What are the key properties of 5-chloro-3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid?
5-chloro-3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid has a molecular weight of 349.63 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid is sourced from PubChem (CID 23033925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).