methyl 2-fluoro-4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzoate

C14H17FO5S — CID 107746480

IUPACmethyl 2-fluoro-4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)C2CCOC2C)cc1F
InChIInChI=1S/C14H17FO5S/c1-9-13(5-6-20-9)21(17,18)8-10-3-4-11(12(15)7-10)14(16)19-2/h3-4,7,9,13H,5-6,8H2,1-2H3
InChIKeyDTNSKDQJXCVYJG-UHFFFAOYSA-N
MW316.35 g/mol
LogP1.70
Rot. Bonds4

About methyl 2-fluoro-4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzoate

methyl 2-fluoro-4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzoate (PubChem CID 107746480) has the molecular formula C14H17FO5S and a molecular weight of 316.35 g/mol. Its IUPAC name is methyl 2-fluoro-4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzoate
PubChem CID107746480
Molecular FormulaC14H17FO5S
Molecular Weight316.35 g/mol
Exact Mass316.08
IUPAC Namemethyl 2-fluoro-4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)C2CCOC2C)cc1F
InChIInChI=1S/C14H17FO5S/c1-9-13(5-6-20-9)21(17,18)8-10-3-4-11(12(15)7-10)14(16)19-2/h3-4,7,9,13H,5-6,8H2,1-2H3
InChIKeyDTNSKDQJXCVYJG-UHFFFAOYSA-N
XLogP1.70
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzoate
CID 107746500
2-[4-[(2-methyloxolan-3-yl)sulfonylmethyl]phenyl]acetic acid
CID 107746538
methyl 2-fluoro-4-[(3-methoxy-3-oxopropyl)sulfonylmethyl]benzoate
CID 106698985
1-(2,5-difluorophenyl)-2-(2-methyloxolan-3-yl)sulfonylethanone
CID 107764040
methyl 2-fluoro-4-[[(4-methylcyclohexyl)methylamino]methyl]benzoate
CID 106700027
3-fluoro-4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzonitrile
CID 107766618
4-fluoro-3-[(2-methyloxolan-3-yl)sulfonylmethyl]benzonitrile
CID 107766631
methyl 2-bromo-4-(cyclopropylsulfonylmethyl)benzoate
CID 166307270
methyl 2-fluoro-4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzoate
CID 103749535
methyl 4-[[(2,6-dimethylpiperidin-1-yl)amino]methyl]-2-fluorobenzoate
CID 106700337
methyl 4-[(benzylsulfonylamino)methyl]-2-fluorobenzoate
CID 126506140
methyl 2-fluoro-4-[(4-hydroxypiperidin-1-yl)methyl]benzoate
CID 103749166

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzoate (CID 107746480) is methyl 2-fluoro-4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzoate is COC(=O)c1ccc(CS(=O)(=O)C2CCOC2C)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzoate?
The InChIKey is DTNSKDQJXCVYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO5S/c1-9-13(5-6-20-9)21(17,18)8-10-3-4-11(12(15)7-10)14(16)19-2/h3-4,7,9,13H,5-6,8H2,1-2H3.
What are the key properties of methyl 2-fluoro-4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzoate?
methyl 2-fluoro-4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzoate has a molecular weight of 316.35 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzoate is sourced from PubChem (CID 107746480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).