ethyl 2-chlorosulfonyl-3-(trifluoromethoxy)benzoate

C10H8ClF3O5S — CID 18434511

IUPACethyl 2-chlorosulfonyl-3-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1cccc(OC(F)(F)F)c1S(=O)(=O)Cl
InChIInChI=1S/C10H8ClF3O5S/c1-2-18-9(15)6-4-3-5-7(19-10(12,13)14)8(6)20(11,16)17/h3-5H,2H2,1H3
InChIKeyQWRYPUWFOSIXJJ-UHFFFAOYSA-N
MW332.68 g/mol
LogP2.69
Rot. Bonds4

About ethyl 2-chlorosulfonyl-3-(trifluoromethoxy)benzoate

ethyl 2-chlorosulfonyl-3-(trifluoromethoxy)benzoate (PubChem CID 18434511) has the molecular formula C10H8ClF3O5S and a molecular weight of 332.68 g/mol. Its IUPAC name is ethyl 2-chlorosulfonyl-3-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Nameethyl 2-chlorosulfonyl-3-(trifluoromethoxy)benzoate
PubChem CID18434511
Molecular FormulaC10H8ClF3O5S
Molecular Weight332.68 g/mol
Exact Mass331.97
IUPAC Nameethyl 2-chlorosulfonyl-3-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1cccc(OC(F)(F)F)c1S(=O)(=O)Cl
InChIInChI=1S/C10H8ClF3O5S/c1-2-18-9(15)6-4-3-5-7(19-10(12,13)14)8(6)20(11,16)17/h3-5H,2H2,1H3
InChIKeyQWRYPUWFOSIXJJ-UHFFFAOYSA-N
XLogP2.69
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.68
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Benzoic acid, 5-methoxy-2-sulfamoyl-, methyl ester
CID 50944
4-(Chlorosulfonyl)-3-methoxybenzoic acid
CID 23212393
3-Methoxybenzoic trifluoroacetic anhydride
CID 90995674
Benzoic acid, 5-ethoxy-2-sulfamoyl-, methyl ester
CID 50945
Benzoic acid, 5-propoxy-2-sulfamoyl-, methyl ester
CID 50946
Benzoic acid, 5-butoxy-2-sulfamoyl-, methyl ester
CID 50947
Benzoic acid, 5-pentyloxy-2-sulfamoyl-, methyl ester
CID 50948
Benzoic acid, 5-isobutoxy-2-sulfamoyl-, methyl ester
CID 50949
Benzoic acid, 5-isopentyloxy-2-sulfamoyl-, methyl ester
CID 50950
Benzoic acid, 5-methoxy-2-sulfamoyl-, ethyl ester
CID 52929
Benzoic acid, 5-methoxy-2-sulfamoyl-, propyl ester
CID 52930
Benzoic acid, 5-methoxy-2-sulfamoyl-, butyl ester
CID 52931

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chlorosulfonyl-3-(trifluoromethoxy)benzoate?
The IUPAC name of ethyl 2-chlorosulfonyl-3-(trifluoromethoxy)benzoate (CID 18434511) is ethyl 2-chlorosulfonyl-3-(trifluoromethoxy)benzoate.
What is the SMILES notation for ethyl 2-chlorosulfonyl-3-(trifluoromethoxy)benzoate?
The canonical SMILES for ethyl 2-chlorosulfonyl-3-(trifluoromethoxy)benzoate is CCOC(=O)c1cccc(OC(F)(F)F)c1S(=O)(=O)Cl.
What is the InChIKey of ethyl 2-chlorosulfonyl-3-(trifluoromethoxy)benzoate?
The InChIKey is QWRYPUWFOSIXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3O5S/c1-2-18-9(15)6-4-3-5-7(19-10(12,13)14)8(6)20(11,16)17/h3-5H,2H2,1H3.
What are the key properties of ethyl 2-chlorosulfonyl-3-(trifluoromethoxy)benzoate?
ethyl 2-chlorosulfonyl-3-(trifluoromethoxy)benzoate has a molecular weight of 332.68 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chlorosulfonyl-3-(trifluoromethoxy)benzoate is sourced from PubChem (CID 18434511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).