methyl 2-(fluoromethyl)-4-imidazol-1-yl-5-methylsulfonylbenzoate

C13H13FN2O4S — CID 18920046

IUPACmethyl 2-(fluoromethyl)-4-imidazol-1-yl-5-methylsulfonylbenzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)c(-n2ccnc2)cc1CF
InChIInChI=1S/C13H13FN2O4S/c1-20-13(17)10-6-12(21(2,18)19)11(5-9(10)7-14)16-4-3-15-8-16/h3-6,8H,7H2,1-2H3
InChIKeyDPTXJZKISZUSQM-UHFFFAOYSA-N
MW312.32 g/mol
LogP1.53
Rot. Bonds4

About methyl 2-(fluoromethyl)-4-imidazol-1-yl-5-methylsulfonylbenzoate

methyl 2-(fluoromethyl)-4-imidazol-1-yl-5-methylsulfonylbenzoate (PubChem CID 18920046) has the molecular formula C13H13FN2O4S and a molecular weight of 312.32 g/mol. Its IUPAC name is methyl 2-(fluoromethyl)-4-imidazol-1-yl-5-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-(fluoromethyl)-4-imidazol-1-yl-5-methylsulfonylbenzoate
PubChem CID18920046
Molecular FormulaC13H13FN2O4S
Molecular Weight312.32 g/mol
Exact Mass312.06
IUPAC Namemethyl 2-(fluoromethyl)-4-imidazol-1-yl-5-methylsulfonylbenzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)c(-n2ccnc2)cc1CF
InChIInChI=1S/C13H13FN2O4S/c1-20-13(17)10-6-12(21(2,18)19)11(5-9(10)7-14)16-4-3-15-8-16/h3-6,8H,7H2,1-2H3
InChIKeyDPTXJZKISZUSQM-UHFFFAOYSA-N
XLogP1.53
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-imidazol-1-yl-5-methylsulfonyl-2-nitrobenzoate
CID 18920150
ethyl 2-(7-imidazol-1-yl-6-methylsulfonyl-2,3-dioxo-4H-quinoxalin-1-yl)acetate
CID 18695425
methyl 2-ethyl-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzoate
CID 18920110
methyl 2-ethyl-5-methylsulfonyl-4-pentylbenzoate
CID 18937189
methyl 2-bromo-4-imidazol-1-ylbenzoate
CID 131555290
N-(diaminomethylidene)-4-imidazol-1-yl-5-methylsulfonyl-2-(trifluoromethyl)benzamide;4-imidazol-1-yl-3-methyl-5-methylsulfonyl-2-(trifluoromethyl)benzoic acid
CID 158334332
N-[5-(3-imidazol-1-yl-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]acetamide
CID 53429448
methyl (2S)-4-(3-fluoro-4-imidazol-1-ylanilino)-2-methyl-4-oxobutanoate
CID 97019374
methyl 2,4-dichloro-5-methylsulfonylbenzoate
CID 10660602
methyl 4-butyl-2-chloro-5-methylsulfonylbenzoate
CID 18937016
methyl 4-ethoxy-2-methyl-5-methylsulfonylbenzoate
CID 15521418
ethyl 5-ethyl-6-imidazol-1-ylpyridazine-3-carboxylate
CID 167661116

Frequently Asked Questions

What is the IUPAC name of methyl 2-(fluoromethyl)-4-imidazol-1-yl-5-methylsulfonylbenzoate?
The IUPAC name of methyl 2-(fluoromethyl)-4-imidazol-1-yl-5-methylsulfonylbenzoate (CID 18920046) is methyl 2-(fluoromethyl)-4-imidazol-1-yl-5-methylsulfonylbenzoate.
What is the SMILES notation for methyl 2-(fluoromethyl)-4-imidazol-1-yl-5-methylsulfonylbenzoate?
The canonical SMILES for methyl 2-(fluoromethyl)-4-imidazol-1-yl-5-methylsulfonylbenzoate is COC(=O)c1cc(S(C)(=O)=O)c(-n2ccnc2)cc1CF.
What is the InChIKey of methyl 2-(fluoromethyl)-4-imidazol-1-yl-5-methylsulfonylbenzoate?
The InChIKey is DPTXJZKISZUSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O4S/c1-20-13(17)10-6-12(21(2,18)19)11(5-9(10)7-14)16-4-3-15-8-16/h3-6,8H,7H2,1-2H3.
What are the key properties of methyl 2-(fluoromethyl)-4-imidazol-1-yl-5-methylsulfonylbenzoate?
methyl 2-(fluoromethyl)-4-imidazol-1-yl-5-methylsulfonylbenzoate has a molecular weight of 312.32 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(fluoromethyl)-4-imidazol-1-yl-5-methylsulfonylbenzoate is sourced from PubChem (CID 18920046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).