methyl 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfonyl]-2-methylpropanoate

C14H17FO5S — CID 66363540

IUPACmethyl 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfonyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CS(=O)(=O)CC1Cc2cc(F)ccc2O1
InChIInChI=1S/C14H17FO5S/c1-9(14(16)19-2)7-21(17,18)8-12-6-10-5-11(15)3-4-13(10)20-12/h3-5,9,12H,6-8H2,1-2H3
InChIKeyWOUICXURKWEAGV-UHFFFAOYSA-N
MW316.35 g/mol
LogP1.35
Rot. Bonds5

About methyl 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfonyl]-2-methylpropanoate

methyl 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfonyl]-2-methylpropanoate (PubChem CID 66363540) has the molecular formula C14H17FO5S and a molecular weight of 316.35 g/mol. Its IUPAC name is methyl 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfonyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfonyl]-2-methylpropanoate
PubChem CID66363540
Molecular FormulaC14H17FO5S
Molecular Weight316.35 g/mol
Exact Mass316.08
IUPAC Namemethyl 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfonyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CS(=O)(=O)CC1Cc2cc(F)ccc2O1
InChIInChI=1S/C14H17FO5S/c1-9(14(16)19-2)7-21(17,18)8-12-6-10-5-11(15)3-4-13(10)20-12/h3-5,9,12H,6-8H2,1-2H3
InChIKeyWOUICXURKWEAGV-UHFFFAOYSA-N
XLogP1.35
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-amino-4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoate
CID 66362967
methyl (3S)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-3-carboxylate
CID 115537460
3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]propanoic acid
CID 66365503
[(2R)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 92670115
2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-N,N-dimethylpropanamide
CID 66363325
3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid
CID 66364862
4-fluoro-N-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
CID 92756967
1-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)hexan-3-one
CID 66364329
2-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfonyl]propan-2-amine
CID 81189838
1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylazetidin-3-ol
CID 66361467
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3,4,5-trimethoxybenzamide
CID 46090164
methyl 2-[[(4-fluorobenzoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 46089367

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfonyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfonyl]-2-methylpropanoate (CID 66363540) is methyl 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfonyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfonyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfonyl]-2-methylpropanoate is COC(=O)C(C)CS(=O)(=O)CC1Cc2cc(F)ccc2O1.
What is the InChIKey of methyl 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfonyl]-2-methylpropanoate?
The InChIKey is WOUICXURKWEAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO5S/c1-9(14(16)19-2)7-21(17,18)8-12-6-10-5-11(15)3-4-13(10)20-12/h3-5,9,12H,6-8H2,1-2H3.
What are the key properties of methyl 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfonyl]-2-methylpropanoate?
methyl 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfonyl]-2-methylpropanoate has a molecular weight of 316.35 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfonyl]-2-methylpropanoate is sourced from PubChem (CID 66363540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).