methyl 2-[(3-fluorophenyl)sulfonylmethyl]benzoate

C15H13FO4S — CID 82957935

IUPACmethyl 2-[(3-fluorophenyl)sulfonylmethyl]benzoate
SMILESCOC(=O)c1ccccc1CS(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C15H13FO4S/c1-20-15(17)14-8-3-2-5-11(14)10-21(18,19)13-7-4-6-12(16)9-13/h2-9H,10H2,1H3
InChIKeyMRSDLZSNVFUWJW-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.59
Rot. Bonds4

About methyl 2-[(3-fluorophenyl)sulfonylmethyl]benzoate

methyl 2-[(3-fluorophenyl)sulfonylmethyl]benzoate (PubChem CID 82957935) has the molecular formula C15H13FO4S and a molecular weight of 308.33 g/mol. Its IUPAC name is methyl 2-[(3-fluorophenyl)sulfonylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3-fluorophenyl)sulfonylmethyl]benzoate
PubChem CID82957935
Molecular FormulaC15H13FO4S
Molecular Weight308.33 g/mol
Exact Mass308.05
IUPAC Namemethyl 2-[(3-fluorophenyl)sulfonylmethyl]benzoate
SMILESCOC(=O)c1ccccc1CS(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C15H13FO4S/c1-20-15(17)14-8-3-2-5-11(14)10-21(18,19)13-7-4-6-12(16)9-13/h2-9H,10H2,1H3
InChIKeyMRSDLZSNVFUWJW-UHFFFAOYSA-N
XLogP2.59
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(benzenesulfonylmethyl)-5-[4-(benzenesulfonylmethyl)-3-methoxycarbonylphenyl]benzoate
CID 25171997
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CID 82969804
methyl 2-[[2-(3-fluorophenyl)piperazin-1-yl]sulfonylmethyl]benzoate
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3-[3-fluoro-N-[(2-methoxycarbonylphenyl)methyl]anilino]propanoic acid
CID 43831189
1-[3-[(3-fluorophenyl)sulfonylmethyl]-4-hydroxyphenyl]ethanone
CID 106584672
methyl 2-[(2-bromo-5-fluoroanilino)methyl]benzoate
CID 107632975
2-[(3-aminophenyl)sulfonylmethyl]benzamide
CID 81180661
methyl 4-chloro-2-[(3-fluorophenyl)sulfonylamino]benzoate
CID 5184954
3-bromo-4-[(3-fluorophenyl)sulfonylmethyl]benzoic acid
CID 102766383
methyl 3-[[3-(benzenesulfonylmethyl)furan-2-carbonyl]amino]-2-methylbenzoate
CID 30804496
methyl 2-hydroxy-4-[[3-[2-(hydroxymethyl)phenyl]phenyl]sulfonylmethyl]benzoate
CID 148692278
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-fluorophenyl)sulfonylmethyl]benzoate?
The IUPAC name of methyl 2-[(3-fluorophenyl)sulfonylmethyl]benzoate (CID 82957935) is methyl 2-[(3-fluorophenyl)sulfonylmethyl]benzoate.
What is the SMILES notation for methyl 2-[(3-fluorophenyl)sulfonylmethyl]benzoate?
The canonical SMILES for methyl 2-[(3-fluorophenyl)sulfonylmethyl]benzoate is COC(=O)c1ccccc1CS(=O)(=O)c1cccc(F)c1.
What is the InChIKey of methyl 2-[(3-fluorophenyl)sulfonylmethyl]benzoate?
The InChIKey is MRSDLZSNVFUWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO4S/c1-20-15(17)14-8-3-2-5-11(14)10-21(18,19)13-7-4-6-12(16)9-13/h2-9H,10H2,1H3.
What are the key properties of methyl 2-[(3-fluorophenyl)sulfonylmethyl]benzoate?
methyl 2-[(3-fluorophenyl)sulfonylmethyl]benzoate has a molecular weight of 308.33 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-fluorophenyl)sulfonylmethyl]benzoate is sourced from PubChem (CID 82957935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).