(2,3-dichloro-4-formylphenyl) trifluoromethanesulfonate

C8H3Cl2F3O4S — CID 11056387

IUPAC(2,3-dichloro-4-formylphenyl) trifluoromethanesulfonate
SMILESO=Cc1ccc(OS(=O)(=O)C(F)(F)F)c(Cl)c1Cl
InChIInChI=1S/C8H3Cl2F3O4S/c9-6-4(3-14)1-2-5(7(6)10)17-18(15,16)8(11,12)13/h1-3H
InChIKeyOPKLTIADNGGTQD-UHFFFAOYSA-N
MW323.08 g/mol
LogP3.03
Rot. Bonds3

About (2,3-dichloro-4-formylphenyl) trifluoromethanesulfonate

(2,3-dichloro-4-formylphenyl) trifluoromethanesulfonate (PubChem CID 11056387) has the molecular formula C8H3Cl2F3O4S and a molecular weight of 323.08 g/mol. Its IUPAC name is (2,3-dichloro-4-formylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,3-dichloro-4-formylphenyl) trifluoromethanesulfonate
PubChem CID11056387
Molecular FormulaC8H3Cl2F3O4S
Molecular Weight323.08 g/mol
Exact Mass321.91
IUPAC Name(2,3-dichloro-4-formylphenyl) trifluoromethanesulfonate
SMILESO=Cc1ccc(OS(=O)(=O)C(F)(F)F)c(Cl)c1Cl
InChIInChI=1S/C8H3Cl2F3O4S/c9-6-4(3-14)1-2-5(7(6)10)17-18(15,16)8(11,12)13/h1-3H
InChIKeyOPKLTIADNGGTQD-UHFFFAOYSA-N
XLogP3.03
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.08
LogP ≤ 53.03
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

(4-chloro-2-formylphenyl) trifluoromethanesulfonate
CID 11737792
(4-tert-butyl-2,3-dichlorophenyl) trifluoromethanesulfonate
CID 23530902
(4-chloro-2-formyl-5-methoxyphenyl) trifluoromethanesulfonate
CID 118310853
[2-formyl-4-[(E)-prop-1-enyl]phenyl] trifluoromethanesulfonate
CID 166974078
(4-chloro-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate
CID 59606733
(5-formyl-2,4-dimethylphenyl) trifluoromethanesulfonate
CID 101194455
[2,4-dichloro-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 142716906
1,5-dichloro-6-methoxynaphthalen-2-ol;(1,5-dichloro-6-methoxynaphthalen-2-yl) trifluoromethanesulfonate
CID 158065185
(2-chloro-3-pyridinyl) trifluoromethanesulfonate
CID 10967281
3-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]butanoic acid
CID 57203580
(5-formyl-2-methoxy-4-methylphenyl) trifluoromethanesulfonate
CID 101194457
methyl 2-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
CID 154012809

Frequently Asked Questions

What is the IUPAC name of (2,3-dichloro-4-formylphenyl) trifluoromethanesulfonate?
The IUPAC name of (2,3-dichloro-4-formylphenyl) trifluoromethanesulfonate (CID 11056387) is (2,3-dichloro-4-formylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2,3-dichloro-4-formylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (2,3-dichloro-4-formylphenyl) trifluoromethanesulfonate is O=Cc1ccc(OS(=O)(=O)C(F)(F)F)c(Cl)c1Cl.
What is the InChIKey of (2,3-dichloro-4-formylphenyl) trifluoromethanesulfonate?
The InChIKey is OPKLTIADNGGTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Cl2F3O4S/c9-6-4(3-14)1-2-5(7(6)10)17-18(15,16)8(11,12)13/h1-3H.
What are the key properties of (2,3-dichloro-4-formylphenyl) trifluoromethanesulfonate?
(2,3-dichloro-4-formylphenyl) trifluoromethanesulfonate has a molecular weight of 323.08 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichloro-4-formylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 11056387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).