propan-2-yl 5-chloro-2-(trifluoromethylsulfonylamino)benzoate

C11H11ClF3NO4S — CID 25047732

IUPACpropan-2-yl 5-chloro-2-(trifluoromethylsulfonylamino)benzoate
SMILESCC(C)OC(=O)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H11ClF3NO4S/c1-6(2)20-10(17)8-5-7(12)3-4-9(8)16-21(18,19)11(13,14)15/h3-6,16H,1-2H3
InChIKeyBEDUOLCTYUXLML-UHFFFAOYSA-N
MW345.73 g/mol
LogP3.17
Rot. Bonds4

About propan-2-yl 5-chloro-2-(trifluoromethylsulfonylamino)benzoate

propan-2-yl 5-chloro-2-(trifluoromethylsulfonylamino)benzoate (PubChem CID 25047732) has the molecular formula C11H11ClF3NO4S and a molecular weight of 345.73 g/mol. Its IUPAC name is propan-2-yl 5-chloro-2-(trifluoromethylsulfonylamino)benzoate.

Molecular Properties

Compound Namepropan-2-yl 5-chloro-2-(trifluoromethylsulfonylamino)benzoate
PubChem CID25047732
Molecular FormulaC11H11ClF3NO4S
Molecular Weight345.73 g/mol
Exact Mass345.00
IUPAC Namepropan-2-yl 5-chloro-2-(trifluoromethylsulfonylamino)benzoate
SMILESCC(C)OC(=O)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H11ClF3NO4S/c1-6(2)20-10(17)8-5-7(12)3-4-9(8)16-21(18,19)11(13,14)15/h3-6,16H,1-2H3
InChIKeyBEDUOLCTYUXLML-UHFFFAOYSA-N
XLogP3.17
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.73
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-chloro-2-(N-ethoxy-C-methylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 90883012
methyl 5-chloro-2-(methanesulfonamido)benzoate
CID 18350480
methyl 5-chloro-2-(sulfamoylamino)benzoate
CID 112573330
N-[4-chloro-2-[C-ethyl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 91037463
methyl 5-(5-chloropyrimidin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate
CID 139704256
N-[4-chloro-2-(C-methyl-N-prop-2-ynoxycarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 91306337
N-[4-chloro-2-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 91544664
N-[4-chloro-2-[C-methyl-N-(2-methylphenoxy)carbonimidoyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 91563126
N-[4-chloro-2-[1-[(4-chlorophenoxy)amino]but-1-enyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 90722176
4-chloro-N-[3-methyl-4-(trifluoromethylsulfonylamino)phenyl]benzamide
CID 155510385
1,1,1-trifluoro-N-[4-methyl-2-[(E)-C-methyl-N-propan-2-yloxycarbonimidoyl]phenyl]methanesulfonamide
CID 143205486
N-(2-acetyl-4-chlorophenyl)methanesulfonamide
CID 145014745

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-chloro-2-(trifluoromethylsulfonylamino)benzoate?
The IUPAC name of propan-2-yl 5-chloro-2-(trifluoromethylsulfonylamino)benzoate (CID 25047732) is propan-2-yl 5-chloro-2-(trifluoromethylsulfonylamino)benzoate.
What is the SMILES notation for propan-2-yl 5-chloro-2-(trifluoromethylsulfonylamino)benzoate?
The canonical SMILES for propan-2-yl 5-chloro-2-(trifluoromethylsulfonylamino)benzoate is CC(C)OC(=O)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F.
What is the InChIKey of propan-2-yl 5-chloro-2-(trifluoromethylsulfonylamino)benzoate?
The InChIKey is BEDUOLCTYUXLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NO4S/c1-6(2)20-10(17)8-5-7(12)3-4-9(8)16-21(18,19)11(13,14)15/h3-6,16H,1-2H3.
What are the key properties of propan-2-yl 5-chloro-2-(trifluoromethylsulfonylamino)benzoate?
propan-2-yl 5-chloro-2-(trifluoromethylsulfonylamino)benzoate has a molecular weight of 345.73 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-chloro-2-(trifluoromethylsulfonylamino)benzoate is sourced from PubChem (CID 25047732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).