propan-2-yl 2-chlorosulfonyl-3-(trifluoromethoxy)benzoate

C11H10ClF3O5S — CID 18434504

IUPACpropan-2-yl 2-chlorosulfonyl-3-(trifluoromethoxy)benzoate
SMILESCC(C)OC(=O)c1cccc(OC(F)(F)F)c1S(=O)(=O)Cl
InChIInChI=1S/C11H10ClF3O5S/c1-6(2)19-10(16)7-4-3-5-8(20-11(13,14)15)9(7)21(12,17)18/h3-6H,1-2H3
InChIKeyTXGRENGRULPIFR-UHFFFAOYSA-N
MW346.71 g/mol
LogP3.08
Rot. Bonds4

About propan-2-yl 2-chlorosulfonyl-3-(trifluoromethoxy)benzoate

propan-2-yl 2-chlorosulfonyl-3-(trifluoromethoxy)benzoate (PubChem CID 18434504) has the molecular formula C11H10ClF3O5S and a molecular weight of 346.71 g/mol. Its IUPAC name is propan-2-yl 2-chlorosulfonyl-3-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-chlorosulfonyl-3-(trifluoromethoxy)benzoate
PubChem CID18434504
Molecular FormulaC11H10ClF3O5S
Molecular Weight346.71 g/mol
Exact Mass345.99
IUPAC Namepropan-2-yl 2-chlorosulfonyl-3-(trifluoromethoxy)benzoate
SMILESCC(C)OC(=O)c1cccc(OC(F)(F)F)c1S(=O)(=O)Cl
InChIInChI=1S/C11H10ClF3O5S/c1-6(2)19-10(16)7-4-3-5-8(20-11(13,14)15)9(7)21(12,17)18/h3-6H,1-2H3
InChIKeyTXGRENGRULPIFR-UHFFFAOYSA-N
XLogP3.08
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.71
LogP ≤ 53.08
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 propan-2-yl 2-chlorosulfonyl-3-(trifluoromethoxy)benzoate?
The IUPAC name of propan-2-yl 2-chlorosulfonyl-3-(trifluoromethoxy)benzoate (CID 18434504) is propan-2-yl 2-chlorosulfonyl-3-(trifluoromethoxy)benzoate.
What is the SMILES notation for propan-2-yl 2-chlorosulfonyl-3-(trifluoromethoxy)benzoate?
The canonical SMILES for propan-2-yl 2-chlorosulfonyl-3-(trifluoromethoxy)benzoate is CC(C)OC(=O)c1cccc(OC(F)(F)F)c1S(=O)(=O)Cl.
What is the InChIKey of propan-2-yl 2-chlorosulfonyl-3-(trifluoromethoxy)benzoate?
The InChIKey is TXGRENGRULPIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3O5S/c1-6(2)19-10(16)7-4-3-5-8(20-11(13,14)15)9(7)21(12,17)18/h3-6H,1-2H3.
What are the key properties of propan-2-yl 2-chlorosulfonyl-3-(trifluoromethoxy)benzoate?
propan-2-yl 2-chlorosulfonyl-3-(trifluoromethoxy)benzoate has a molecular weight of 346.71 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-chlorosulfonyl-3-(trifluoromethoxy)benzoate is sourced from PubChem (CID 18434504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).