methyl 4-fluoro-2-(sulfanylmethylsulfonylamino)benzoate

C9H10FNO4S2 — CID 88558706

IUPACmethyl 4-fluoro-2-(sulfanylmethylsulfonylamino)benzoate
SMILESCOC(=O)c1ccc(F)cc1NS(=O)(=O)CS
InChIInChI=1S/C9H10FNO4S2/c1-15-9(12)7-3-2-6(10)4-8(7)11-17(13,14)5-16/h2-4,11,16H,5H2,1H3
InChIKeySXHYBNUDVOOIIH-UHFFFAOYSA-N
MW279.31 g/mol
LogP1.24
Rot. Bonds4

About methyl 4-fluoro-2-(sulfanylmethylsulfonylamino)benzoate

methyl 4-fluoro-2-(sulfanylmethylsulfonylamino)benzoate (PubChem CID 88558706) has the molecular formula C9H10FNO4S2 and a molecular weight of 279.31 g/mol. Its IUPAC name is methyl 4-fluoro-2-(sulfanylmethylsulfonylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-(sulfanylmethylsulfonylamino)benzoate
PubChem CID88558706
Molecular FormulaC9H10FNO4S2
Molecular Weight279.31 g/mol
Exact Mass279.00
IUPAC Namemethyl 4-fluoro-2-(sulfanylmethylsulfonylamino)benzoate
SMILESCOC(=O)c1ccc(F)cc1NS(=O)(=O)CS
InChIInChI=1S/C9H10FNO4S2/c1-15-9(12)7-3-2-6(10)4-8(7)11-17(13,14)5-16/h2-4,11,16H,5H2,1H3
InChIKeySXHYBNUDVOOIIH-UHFFFAOYSA-N
XLogP1.24
TPSA72.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[(5-fluoro-2-methoxycarbonylphenyl)sulfamoyl]propanoic acid
CID 43716819
methyl 4-chloro-2-(ethylsulfonylamino)benzoate
CID 18350465
dimethyl 2-[2-(4-fluorophenoxy)ethylsulfonylamino]benzene-1,4-dicarboxylate
CID 90518567
methyl 2-[(2-chloroacetyl)amino]-4-fluorobenzoate
CID 43701749
methyl 4-fluoro-2-(methoxymethyl)benzoate
CID 21075354
2-[(5-chloro-2-methoxycarbonylphenyl)sulfamoyl]acetic acid
CID 43361877
methyl 4-(hydroxymethyl)-2-(propylsulfonylamino)benzoate
CID 67529286
methyl 2-[(3-chloro-2-methylpropyl)sulfonylamino]-5-fluorobenzoate
CID 79585945
2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-4-fluorobenzoic acid
CID 61456671
methyl 4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 65142670
methyl 2-[(3,4-difluorophenyl)methylamino]-4-fluorobenzoate
CID 43735155
methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-fluorobenzoate
CID 67202118

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-(sulfanylmethylsulfonylamino)benzoate?
The IUPAC name of methyl 4-fluoro-2-(sulfanylmethylsulfonylamino)benzoate (CID 88558706) is methyl 4-fluoro-2-(sulfanylmethylsulfonylamino)benzoate.
What is the SMILES notation for methyl 4-fluoro-2-(sulfanylmethylsulfonylamino)benzoate?
The canonical SMILES for methyl 4-fluoro-2-(sulfanylmethylsulfonylamino)benzoate is COC(=O)c1ccc(F)cc1NS(=O)(=O)CS.
What is the InChIKey of methyl 4-fluoro-2-(sulfanylmethylsulfonylamino)benzoate?
The InChIKey is SXHYBNUDVOOIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO4S2/c1-15-9(12)7-3-2-6(10)4-8(7)11-17(13,14)5-16/h2-4,11,16H,5H2,1H3.
What are the key properties of methyl 4-fluoro-2-(sulfanylmethylsulfonylamino)benzoate?
methyl 4-fluoro-2-(sulfanylmethylsulfonylamino)benzoate has a molecular weight of 279.31 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-(sulfanylmethylsulfonylamino)benzoate is sourced from PubChem (CID 88558706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).