(4-chloro-2-formylphenyl) trifluoromethanesulfonate

C8H4ClF3O4S — CID 11737792

IUPAC(4-chloro-2-formylphenyl) trifluoromethanesulfonate
SMILESO=Cc1cc(Cl)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H4ClF3O4S/c9-6-1-2-7(5(3-6)4-13)16-17(14,15)8(10,11)12/h1-4H
InChIKeyHQISUTYULMOVKQ-UHFFFAOYSA-N
MW288.63 g/mol
LogP2.38
Rot. Bonds3

About (4-chloro-2-formylphenyl) trifluoromethanesulfonate

(4-chloro-2-formylphenyl) trifluoromethanesulfonate (PubChem CID 11737792) has the molecular formula C8H4ClF3O4S and a molecular weight of 288.63 g/mol. Its IUPAC name is (4-chloro-2-formylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-chloro-2-formylphenyl) trifluoromethanesulfonate
PubChem CID11737792
Molecular FormulaC8H4ClF3O4S
Molecular Weight288.63 g/mol
Exact Mass287.95
IUPAC Name(4-chloro-2-formylphenyl) trifluoromethanesulfonate
SMILESO=Cc1cc(Cl)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H4ClF3O4S/c9-6-1-2-7(5(3-6)4-13)16-17(14,15)8(10,11)12/h1-4H
InChIKeyHQISUTYULMOVKQ-UHFFFAOYSA-N
XLogP2.38
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.63
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,3-dichloro-4-formylphenyl) trifluoromethanesulfonate
CID 11056387
[2-formyl-4-[(E)-prop-1-enyl]phenyl] trifluoromethanesulfonate
CID 166974078
(5-chloro-2-nitrophenyl) trifluoromethanesulfonate
CID 122200868
(4-chloro-2-formyl-5-methoxyphenyl) trifluoromethanesulfonate
CID 118310853
3-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]butanoic acid
CID 57203580
5-chloro-2-(3,3,3-trifluoropropoxy)benzaldehyde
CID 60772707
methyl 2-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
CID 154012809
[2-formyl-4-[(2E)-4-methoxypenta-2,4-dien-2-yl]phenyl] trifluoromethanesulfonate
CID 166974086
[4-chloro-2-(2,3-dimethylbut-2-enyl)phenyl] trifluoromethanesulfonate
CID 101053325
(4-chlorophenyl) trifluoromethanesulfonate
CID 581424
(5-formyl-2,4-dimethylphenyl) trifluoromethanesulfonate
CID 101194455
[2,4-dichloro-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 142716906

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-formylphenyl) trifluoromethanesulfonate?
The IUPAC name of (4-chloro-2-formylphenyl) trifluoromethanesulfonate (CID 11737792) is (4-chloro-2-formylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (4-chloro-2-formylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (4-chloro-2-formylphenyl) trifluoromethanesulfonate is O=Cc1cc(Cl)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (4-chloro-2-formylphenyl) trifluoromethanesulfonate?
The InChIKey is HQISUTYULMOVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF3O4S/c9-6-1-2-7(5(3-6)4-13)16-17(14,15)8(10,11)12/h1-4H.
What are the key properties of (4-chloro-2-formylphenyl) trifluoromethanesulfonate?
(4-chloro-2-formylphenyl) trifluoromethanesulfonate has a molecular weight of 288.63 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-formylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 11737792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).