methyl 2-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]benzoate

C11H13F2NO5S — CID 103836933

IUPACmethyl 2-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NCC(O)C(F)F
InChIInChI=1S/C11H13F2NO5S/c1-19-11(16)7-4-2-3-5-9(7)20(17,18)14-6-8(15)10(12)13/h2-5,8,10,14-15H,6H2,1H3
InChIKeyANBWFPCBTGTCCV-UHFFFAOYSA-N
MW309.29 g/mol
LogP0.38
Rot. Bonds6

About methyl 2-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]benzoate

methyl 2-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]benzoate (PubChem CID 103836933) has the molecular formula C11H13F2NO5S and a molecular weight of 309.29 g/mol. Its IUPAC name is methyl 2-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]benzoate
PubChem CID103836933
Molecular FormulaC11H13F2NO5S
Molecular Weight309.29 g/mol
Exact Mass309.05
IUPAC Namemethyl 2-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NCC(O)C(F)F
InChIInChI=1S/C11H13F2NO5S/c1-19-11(16)7-4-2-3-5-9(7)20(17,18)14-6-8(15)10(12)13/h2-5,8,10,14-15H,6H2,1H3
InChIKeyANBWFPCBTGTCCV-UHFFFAOYSA-N
XLogP0.38
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2-ethylbutylsulfamoyl)benzoate
CID 115753533
methyl 2-(2-cyclopropylpropylsulfamoyl)benzoate
CID 103833526
methyl 3-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]-4-methylbenzoate
CID 103836778
methyl 2-(2-aminoethylsulfamoyl)benzoate
CID 43603433
methyl 2-[(2-amino-2-cyclopropylethyl)sulfamoyl]benzoate;hydrochloride
CID 120582633
methyl 2-(2-propan-2-yloxyethylsulfamoyl)benzoate
CID 104600714
methyl 2-[2-(ethylamino)ethylsulfamoyl]benzoate
CID 62662795
methyl 2-[(1-methylcyclopropyl)methylsulfamoyl]benzoate
CID 103836700
methyl 2-(phenylsulfamoyl)benzoate
CID 7939210
methyl 2-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]benzoate
CID 103833480
methyl 2-(1,3-thiazol-2-ylmethylsulfamoyl)benzoate
CID 103833481
methyl 2-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]benzoate;hydrochloride
CID 120778601

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]benzoate?
The IUPAC name of methyl 2-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]benzoate (CID 103836933) is methyl 2-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 2-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)NCC(O)C(F)F.
What is the InChIKey of methyl 2-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]benzoate?
The InChIKey is ANBWFPCBTGTCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO5S/c1-19-11(16)7-4-2-3-5-9(7)20(17,18)14-6-8(15)10(12)13/h2-5,8,10,14-15H,6H2,1H3.
What are the key properties of methyl 2-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]benzoate?
methyl 2-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]benzoate has a molecular weight of 309.29 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]benzoate is sourced from PubChem (CID 103836933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).