(4-chloro-2-formyl-5-methoxyphenyl) trifluoromethanesulfonate

C9H6ClF3O5S — CID 118310853

IUPAC(4-chloro-2-formyl-5-methoxyphenyl) trifluoromethanesulfonate
SMILESCOc1cc(OS(=O)(=O)C(F)(F)F)c(C=O)cc1Cl
InChIInChI=1S/C9H6ClF3O5S/c1-17-8-3-7(5(4-14)2-6(8)10)18-19(15,16)9(11,12)13/h2-4H,1H3
InChIKeyGBFHAXXVGAXFCN-UHFFFAOYSA-N
MW318.66 g/mol
LogP2.39
Rot. Bonds4

About (4-chloro-2-formyl-5-methoxyphenyl) trifluoromethanesulfonate

(4-chloro-2-formyl-5-methoxyphenyl) trifluoromethanesulfonate (PubChem CID 118310853) has the molecular formula C9H6ClF3O5S and a molecular weight of 318.66 g/mol. Its IUPAC name is (4-chloro-2-formyl-5-methoxyphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-chloro-2-formyl-5-methoxyphenyl) trifluoromethanesulfonate
PubChem CID118310853
Molecular FormulaC9H6ClF3O5S
Molecular Weight318.66 g/mol
Exact Mass317.96
IUPAC Name(4-chloro-2-formyl-5-methoxyphenyl) trifluoromethanesulfonate
SMILESCOc1cc(OS(=O)(=O)C(F)(F)F)c(C=O)cc1Cl
InChIInChI=1S/C9H6ClF3O5S/c1-17-8-3-7(5(4-14)2-6(8)10)18-19(15,16)9(11,12)13/h2-4H,1H3
InChIKeyGBFHAXXVGAXFCN-UHFFFAOYSA-N
XLogP2.39
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.66
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[2,4-dichloro-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 142716906
(5-formyl-2-methoxy-4-methylphenyl) trifluoromethanesulfonate
CID 101194457
(4-chloro-2-formylphenyl) trifluoromethanesulfonate
CID 11737792
(2,3-dichloro-4-formylphenyl) trifluoromethanesulfonate
CID 11056387
(5-formyl-2,4-dimethylphenyl) trifluoromethanesulfonate
CID 101194455
(4-formyl-2,6-dimethoxyphenyl) trifluoromethanesulfonate
CID 11045242
(2-chloro-5-methylphenyl) trifluoromethanesulfonate
CID 130054801
2-acetyl-4-chloro-5-methoxybenzaldehyde
CID 171002422
[2-formyl-4-[(E)-prop-1-enyl]phenyl] trifluoromethanesulfonate
CID 166974078
4-chloro-5-methoxy-2-methylbenzaldehyde
CID 84769512
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

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-formyl-5-methoxyphenyl) trifluoromethanesulfonate?
The IUPAC name of (4-chloro-2-formyl-5-methoxyphenyl) trifluoromethanesulfonate (CID 118310853) is (4-chloro-2-formyl-5-methoxyphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (4-chloro-2-formyl-5-methoxyphenyl) trifluoromethanesulfonate?
The canonical SMILES for (4-chloro-2-formyl-5-methoxyphenyl) trifluoromethanesulfonate is COc1cc(OS(=O)(=O)C(F)(F)F)c(C=O)cc1Cl.
What is the InChIKey of (4-chloro-2-formyl-5-methoxyphenyl) trifluoromethanesulfonate?
The InChIKey is GBFHAXXVGAXFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3O5S/c1-17-8-3-7(5(4-14)2-6(8)10)18-19(15,16)9(11,12)13/h2-4H,1H3.
What are the key properties of (4-chloro-2-formyl-5-methoxyphenyl) trifluoromethanesulfonate?
(4-chloro-2-formyl-5-methoxyphenyl) trifluoromethanesulfonate has a molecular weight of 318.66 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-formyl-5-methoxyphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 118310853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).