(5-chloro-2-nitrophenyl) trifluoromethanesulfonate

C7H3ClF3NO5S — CID 122200868

IUPAC(5-chloro-2-nitrophenyl) trifluoromethanesulfonate
SMILESO=[N+]([O-])c1ccc(Cl)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H3ClF3NO5S/c8-4-1-2-5(12(13)14)6(3-4)17-18(15,16)7(9,10)11/h1-3H
InChIKeyQCAWIUBRXIWAQT-UHFFFAOYSA-N
MW305.62 g/mol
LogP2.48
Rot. Bonds3

About (5-chloro-2-nitrophenyl) trifluoromethanesulfonate

(5-chloro-2-nitrophenyl) trifluoromethanesulfonate (PubChem CID 122200868) has the molecular formula C7H3ClF3NO5S and a molecular weight of 305.62 g/mol. Its IUPAC name is (5-chloro-2-nitrophenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(5-chloro-2-nitrophenyl) trifluoromethanesulfonate
PubChem CID122200868
Molecular FormulaC7H3ClF3NO5S
Molecular Weight305.62 g/mol
Exact Mass304.94
IUPAC Name(5-chloro-2-nitrophenyl) trifluoromethanesulfonate
SMILESO=[N+]([O-])c1ccc(Cl)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H3ClF3NO5S/c8-4-1-2-5(12(13)14)6(3-4)17-18(15,16)7(9,10)11/h1-3H
InChIKeyQCAWIUBRXIWAQT-UHFFFAOYSA-N
XLogP2.48
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.62
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-formyl-2-nitrophenyl) trifluoromethanesulfonate
CID 10924535
(2,4-difluoro-5-nitrophenyl) trifluoromethanesulfonate
CID 122361170
(4-chloro-2-formylphenyl) trifluoromethanesulfonate
CID 11737792
2-(4-chloro-2-nitrophenoxy)-2,2-difluoroacetic acid
CID 43651868
4-chloro-2-(5-chloro-2-nitrophenoxy)benzoic acid
CID 63082703
[4-(4-fluorophenyl)-2-nitrophenyl] trifluoromethanesulfonate
CID 150616068
5-chloro-3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid
CID 23033925
4-(5-chloro-2-nitrophenoxy)benzoic acid
CID 62306362
(5-fluoro-2-nitrophenyl) 4-chlorobenzenesulfonate
CID 18075034
2-(5-chloro-2-nitrophenoxy)-4-fluorobenzoic acid
CID 107016662
3-(5-chloro-2-nitrophenoxy)-2,2-dimethyl-3-oxopropanoic acid
CID 54372218
4-chloro-2-(chloromethoxy)-1-nitrobenzene
CID 79529891

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-nitrophenyl) trifluoromethanesulfonate?
The IUPAC name of (5-chloro-2-nitrophenyl) trifluoromethanesulfonate (CID 122200868) is (5-chloro-2-nitrophenyl) trifluoromethanesulfonate.
What is the SMILES notation for (5-chloro-2-nitrophenyl) trifluoromethanesulfonate?
The canonical SMILES for (5-chloro-2-nitrophenyl) trifluoromethanesulfonate is O=[N+]([O-])c1ccc(Cl)cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (5-chloro-2-nitrophenyl) trifluoromethanesulfonate?
The InChIKey is QCAWIUBRXIWAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClF3NO5S/c8-4-1-2-5(12(13)14)6(3-4)17-18(15,16)7(9,10)11/h1-3H.
What are the key properties of (5-chloro-2-nitrophenyl) trifluoromethanesulfonate?
(5-chloro-2-nitrophenyl) trifluoromethanesulfonate has a molecular weight of 305.62 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-nitrophenyl) trifluoromethanesulfonate is sourced from PubChem (CID 122200868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).