methyl 2-[5-fluoro-3-[(S)-methylsulfinyl]-1-benzofuran-2-yl]acetate

C12H11FO4S — CID 139077261

IUPACmethyl 2-[5-fluoro-3-[(S)-methylsulfinyl]-1-benzofuran-2-yl]acetate
SMILESCOC(=O)Cc1oc2ccc(F)cc2c1[S@](C)=O
InChIInChI=1S/C12H11FO4S/c1-16-11(14)6-10-12(18(2)15)8-5-7(13)3-4-9(8)17-10/h3-5H,6H2,1-2H3/t18-/m0/s1
InChIKeyNEZOWRNTQHFFQH-SFHVURJKSA-N
MW270.28 g/mol
LogP2.02
Rot. Bonds3

About methyl 2-[5-fluoro-3-[(S)-methylsulfinyl]-1-benzofuran-2-yl]acetate

methyl 2-[5-fluoro-3-[(S)-methylsulfinyl]-1-benzofuran-2-yl]acetate (PubChem CID 139077261) has the molecular formula C12H11FO4S and a molecular weight of 270.28 g/mol. Its IUPAC name is methyl 2-[5-fluoro-3-[(S)-methylsulfinyl]-1-benzofuran-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-fluoro-3-[(S)-methylsulfinyl]-1-benzofuran-2-yl]acetate
PubChem CID139077261
Molecular FormulaC12H11FO4S
Molecular Weight270.28 g/mol
Exact Mass270.04
IUPAC Namemethyl 2-[5-fluoro-3-[(S)-methylsulfinyl]-1-benzofuran-2-yl]acetate
SMILESCOC(=O)Cc1oc2ccc(F)cc2c1[S@](C)=O
InChIInChI=1S/C12H11FO4S/c1-16-11(14)6-10-12(18(2)15)8-5-7(13)3-4-9(8)17-10/h3-5H,6H2,1-2H3/t18-/m0/s1
InChIKeyNEZOWRNTQHFFQH-SFHVURJKSA-N
XLogP2.02
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-methyl-3-methylsulfinyl-1-benzofuran-2-yl)acetic acid
CID 91513407
ethyl 2-(5-iodo-3-methylsulfinyl-1-benzofuran-2-yl)acetate
CID 91427944
2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetic acid
CID 91064365
propyl 2-[5-chloro-3-[(S)-methylsulfinyl]-1-benzofuran-2-yl]acetate
CID 139076122
methyl 2-(6-fluoro-2-oxo-4-phenylchromen-3-yl)acetate
CID 132519209
5-fluoro-2-(3-fluorophenyl)-3-[(R)-methylsulfinyl]-1-benzofuran
CID 139087024
methyl 2-(2-bromo-6-fluoro-1-benzofuran-3-yl)acetate
CID 97036596
ethyl 2-[3-[(R)-ethylsulfinyl]-5-methyl-1-benzofuran-2-yl]acetate
CID 139076357
methyl 2-[ethyl-(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]acetate
CID 61383254
ethyl 2-(5-bromo-3-ethylsulfinyl-1-benzofuran-2-yl)acetate
CID 90755134
5-fluoro-N-(2-methoxyethoxy)-3-methyl-1-benzofuran-2-carboxamide
CID 79675667
2-(cyclopropylmethylamino)-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]acetamide
CID 119754065

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-fluoro-3-[(S)-methylsulfinyl]-1-benzofuran-2-yl]acetate?
The IUPAC name of methyl 2-[5-fluoro-3-[(S)-methylsulfinyl]-1-benzofuran-2-yl]acetate (CID 139077261) is methyl 2-[5-fluoro-3-[(S)-methylsulfinyl]-1-benzofuran-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-fluoro-3-[(S)-methylsulfinyl]-1-benzofuran-2-yl]acetate?
The canonical SMILES for methyl 2-[5-fluoro-3-[(S)-methylsulfinyl]-1-benzofuran-2-yl]acetate is COC(=O)Cc1oc2ccc(F)cc2c1[S@](C)=O.
What is the InChIKey of methyl 2-[5-fluoro-3-[(S)-methylsulfinyl]-1-benzofuran-2-yl]acetate?
The InChIKey is NEZOWRNTQHFFQH-SFHVURJKSA-N. The full InChI is InChI=1S/C12H11FO4S/c1-16-11(14)6-10-12(18(2)15)8-5-7(13)3-4-9(8)17-10/h3-5H,6H2,1-2H3/t18-/m0/s1.
What are the key properties of methyl 2-[5-fluoro-3-[(S)-methylsulfinyl]-1-benzofuran-2-yl]acetate?
methyl 2-[5-fluoro-3-[(S)-methylsulfinyl]-1-benzofuran-2-yl]acetate has a molecular weight of 270.28 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-fluoro-3-[(S)-methylsulfinyl]-1-benzofuran-2-yl]acetate is sourced from PubChem (CID 139077261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).