1-methoxypropan-2-yl 4-chloro-2-fluoro-5-sulfamoylbenzoate

C11H13ClFNO5S — CID 65381713

IUPAC1-methoxypropan-2-yl 4-chloro-2-fluoro-5-sulfamoylbenzoate
SMILESCOCC(C)OC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1F
InChIInChI=1S/C11H13ClFNO5S/c1-6(5-18-2)19-11(15)7-3-10(20(14,16)17)8(12)4-9(7)13/h3-4,6H,5H2,1-2H3,(H2,14,16,17)
InChIKeyMCNHZUSWSPWUSN-UHFFFAOYSA-N
MW325.75 g/mol
LogP1.32
Rot. Bonds5

About 1-methoxypropan-2-yl 4-chloro-2-fluoro-5-sulfamoylbenzoate

1-methoxypropan-2-yl 4-chloro-2-fluoro-5-sulfamoylbenzoate (PubChem CID 65381713) has the molecular formula C11H13ClFNO5S and a molecular weight of 325.75 g/mol. Its IUPAC name is 1-methoxypropan-2-yl 4-chloro-2-fluoro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name1-methoxypropan-2-yl 4-chloro-2-fluoro-5-sulfamoylbenzoate
PubChem CID65381713
Molecular FormulaC11H13ClFNO5S
Molecular Weight325.75 g/mol
Exact Mass325.02
IUPAC Name1-methoxypropan-2-yl 4-chloro-2-fluoro-5-sulfamoylbenzoate
SMILESCOCC(C)OC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1F
InChIInChI=1S/C11H13ClFNO5S/c1-6(5-18-2)19-11(15)7-3-10(20(14,16)17)8(12)4-9(7)13/h3-4,6H,5H2,1-2H3,(H2,14,16,17)
InChIKeyMCNHZUSWSPWUSN-UHFFFAOYSA-N
XLogP1.32
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.75
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methoxypropan-2-yl 5-chloro-2-fluoro-3-sulfamoylbenzoate
CID 65381105
pentyl 4-chloro-2-fluoro-5-sulfamoylbenzoate
CID 65379672
2-methylpropyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 65398119
3-methylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 65396391
3-methoxypropyl 2,4-dichloro-5-sulfamoylbenzoate
CID 65381030
2,4-dichloro-N-(1-methoxypropan-2-yl)-5-sulfamoylbenzamide
CID 60637644
2,4-dichloro-N-(1-methoxybutan-2-yl)-5-sulfamoylbenzamide
CID 64688965
4-chloro-2-fluoro-N-(2-methoxy-2-methylpropyl)-5-sulfamoylbenzamide
CID 104766743
2-chloro-4-fluoro-N-(2-methoxyethyl)-5-sulfamoylbenzamide
CID 65375166
4-chloro-2-fluoro-N-(4-methylpentan-2-yl)-5-sulfamoylbenzamide
CID 65387595
1-ethoxypropan-2-yl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate
CID 103491127
3,3-dimethylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 66225109

Frequently Asked Questions

What is the IUPAC name of 1-methoxypropan-2-yl 4-chloro-2-fluoro-5-sulfamoylbenzoate?
The IUPAC name of 1-methoxypropan-2-yl 4-chloro-2-fluoro-5-sulfamoylbenzoate (CID 65381713) is 1-methoxypropan-2-yl 4-chloro-2-fluoro-5-sulfamoylbenzoate.
What is the SMILES notation for 1-methoxypropan-2-yl 4-chloro-2-fluoro-5-sulfamoylbenzoate?
The canonical SMILES for 1-methoxypropan-2-yl 4-chloro-2-fluoro-5-sulfamoylbenzoate is COCC(C)OC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1F.
What is the InChIKey of 1-methoxypropan-2-yl 4-chloro-2-fluoro-5-sulfamoylbenzoate?
The InChIKey is MCNHZUSWSPWUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO5S/c1-6(5-18-2)19-11(15)7-3-10(20(14,16)17)8(12)4-9(7)13/h3-4,6H,5H2,1-2H3,(H2,14,16,17).
What are the key properties of 1-methoxypropan-2-yl 4-chloro-2-fluoro-5-sulfamoylbenzoate?
1-methoxypropan-2-yl 4-chloro-2-fluoro-5-sulfamoylbenzoate has a molecular weight of 325.75 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypropan-2-yl 4-chloro-2-fluoro-5-sulfamoylbenzoate is sourced from PubChem (CID 65381713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).