methyl 3-fluoro-2-(methanesulfonamido)benzoate

C9H10FNO4S — CID 58029841

IUPACmethyl 3-fluoro-2-(methanesulfonamido)benzoate
SMILESCOC(=O)c1cccc(F)c1NS(C)(=O)=O
InChIInChI=1S/C9H10FNO4S/c1-15-9(12)6-4-3-5-7(10)8(6)11-16(2,13)14/h3-5,11H,1-2H3
InChIKeyFASVQSAIHKWJMC-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.98
Rot. Bonds3

About methyl 3-fluoro-2-(methanesulfonamido)benzoate

methyl 3-fluoro-2-(methanesulfonamido)benzoate (PubChem CID 58029841) has the molecular formula C9H10FNO4S and a molecular weight of 247.25 g/mol. Its IUPAC name is methyl 3-fluoro-2-(methanesulfonamido)benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-2-(methanesulfonamido)benzoate
PubChem CID58029841
Molecular FormulaC9H10FNO4S
Molecular Weight247.25 g/mol
Exact Mass247.03
IUPAC Namemethyl 3-fluoro-2-(methanesulfonamido)benzoate
SMILESCOC(=O)c1cccc(F)c1NS(C)(=O)=O
InChIInChI=1S/C9H10FNO4S/c1-15-9(12)6-4-3-5-7(10)8(6)11-16(2,13)14/h3-5,11H,1-2H3
InChIKeyFASVQSAIHKWJMC-UHFFFAOYSA-N
XLogP0.98
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-hydroxy-3-(methanesulfonamido)benzoate
CID 108783737
methyl 2-[(2-cyanoacetyl)amino]-3-fluorobenzoate
CID 83294015
methyl 5-[(2,6-difluorophenyl)sulfonylamino]-2-fluorobenzoate
CID 33490699
methyl 2-[(4-fluorophenyl)sulfonylamino]-3-methylbenzoate
CID 22633909
3-methoxycarbonyl-2-(methylsulfonylmethylamino)benzoic acid
CID 66611359
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 3-[[2-(methanesulfonamido)benzoyl]amino]-2-methylbenzoate
CID 2974111
methyl 4-[(2,6-difluorophenyl)sulfonylamino]thiophene-3-carboxylate
CID 3763232
methyl 2-[[2-(2,6-difluoroanilino)-2-oxoethyl]amino]benzoate
CID 37471980
2,6-bis(methoxycarbonyl)benzenesulfonic acid;hydrate
CID 172770358
2-(methanesulfonamido)-3-methylbenzoic acid
CID 16773117
ethane;methyl 3-amino-2-(methylamino)benzoate
CID 144759892

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-2-(methanesulfonamido)benzoate?
The IUPAC name of methyl 3-fluoro-2-(methanesulfonamido)benzoate (CID 58029841) is methyl 3-fluoro-2-(methanesulfonamido)benzoate.
What is the SMILES notation for methyl 3-fluoro-2-(methanesulfonamido)benzoate?
The canonical SMILES for methyl 3-fluoro-2-(methanesulfonamido)benzoate is COC(=O)c1cccc(F)c1NS(C)(=O)=O.
What is the InChIKey of methyl 3-fluoro-2-(methanesulfonamido)benzoate?
The InChIKey is FASVQSAIHKWJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO4S/c1-15-9(12)6-4-3-5-7(10)8(6)11-16(2,13)14/h3-5,11H,1-2H3.
What are the key properties of methyl 3-fluoro-2-(methanesulfonamido)benzoate?
methyl 3-fluoro-2-(methanesulfonamido)benzoate has a molecular weight of 247.25 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-2-(methanesulfonamido)benzoate is sourced from PubChem (CID 58029841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).