1-methoxypropan-2-yl 5-chloro-2-fluoro-3-sulfamoylbenzoate

C11H13ClFNO5S — CID 65381105

IUPAC1-methoxypropan-2-yl 5-chloro-2-fluoro-3-sulfamoylbenzoate
SMILESCOCC(C)OC(=O)c1cc(Cl)cc(S(N)(=O)=O)c1F
InChIInChI=1S/C11H13ClFNO5S/c1-6(5-18-2)19-11(15)8-3-7(12)4-9(10(8)13)20(14,16)17/h3-4,6H,5H2,1-2H3,(H2,14,16,17)
InChIKeyNXFASQQEUSUHNE-UHFFFAOYSA-N
MW325.75 g/mol
LogP1.32
Rot. Bonds5

About 1-methoxypropan-2-yl 5-chloro-2-fluoro-3-sulfamoylbenzoate

1-methoxypropan-2-yl 5-chloro-2-fluoro-3-sulfamoylbenzoate (PubChem CID 65381105) has the molecular formula C11H13ClFNO5S and a molecular weight of 325.75 g/mol. Its IUPAC name is 1-methoxypropan-2-yl 5-chloro-2-fluoro-3-sulfamoylbenzoate.

Molecular Properties

Compound Name1-methoxypropan-2-yl 5-chloro-2-fluoro-3-sulfamoylbenzoate
PubChem CID65381105
Molecular FormulaC11H13ClFNO5S
Molecular Weight325.75 g/mol
Exact Mass325.02
IUPAC Name1-methoxypropan-2-yl 5-chloro-2-fluoro-3-sulfamoylbenzoate
SMILESCOCC(C)OC(=O)c1cc(Cl)cc(S(N)(=O)=O)c1F
InChIInChI=1S/C11H13ClFNO5S/c1-6(5-18-2)19-11(15)8-3-7(12)4-9(10(8)13)20(14,16)17/h3-4,6H,5H2,1-2H3,(H2,14,16,17)
InChIKeyNXFASQQEUSUHNE-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

propan-2-yl 5-chloro-2-fluoro-3-sulfamoylbenzoate
CID 65380009
1-methoxypropan-2-yl 4-chloro-2-fluoro-5-sulfamoylbenzoate
CID 65381713
pentyl 5-chloro-2-fluoro-3-sulfamoylbenzoate
CID 65382503
pentan-2-yl 5-chloro-2-methoxy-3-sulfamoylbenzoate
CID 102988512
2-methoxyethyl 2,5-dichloro-3-sulfamoylbenzoate
CID 65380265
1-methoxypropan-2-yl 3-chlorosulfonyl-2,6-difluorobenzoate
CID 65375121
5-chloro-2-fluoro-3-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide
CID 65373130
5-chloro-2-fluoro-N-(1-methylcyclopentyl)-3-sulfamoylbenzamide
CID 65380196
1-methoxypropan-2-yl 4-amino-3,5-dichlorobenzoate
CID 82830079
1-methoxypropan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate
CID 65374159
5-chloro-2-methoxy-N-(3-methoxypropyl)-3-sulfamoylbenzamide
CID 65375386
5-chloro-N-(2,2-difluoroethyl)-2-methoxy-3-sulfamoylbenzamide
CID 115408938

Frequently Asked Questions

What is the IUPAC name of 1-methoxypropan-2-yl 5-chloro-2-fluoro-3-sulfamoylbenzoate?
The IUPAC name of 1-methoxypropan-2-yl 5-chloro-2-fluoro-3-sulfamoylbenzoate (CID 65381105) is 1-methoxypropan-2-yl 5-chloro-2-fluoro-3-sulfamoylbenzoate.
What is the SMILES notation for 1-methoxypropan-2-yl 5-chloro-2-fluoro-3-sulfamoylbenzoate?
The canonical SMILES for 1-methoxypropan-2-yl 5-chloro-2-fluoro-3-sulfamoylbenzoate is COCC(C)OC(=O)c1cc(Cl)cc(S(N)(=O)=O)c1F.
What is the InChIKey of 1-methoxypropan-2-yl 5-chloro-2-fluoro-3-sulfamoylbenzoate?
The InChIKey is NXFASQQEUSUHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO5S/c1-6(5-18-2)19-11(15)8-3-7(12)4-9(10(8)13)20(14,16)17/h3-4,6H,5H2,1-2H3,(H2,14,16,17).
What are the key properties of 1-methoxypropan-2-yl 5-chloro-2-fluoro-3-sulfamoylbenzoate?
1-methoxypropan-2-yl 5-chloro-2-fluoro-3-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 5-chloro-2-fluoro-3-sulfamoylbenzoate is sourced from PubChem (CID 65381105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).