5-[(2-fluorophenyl)sulfinylmethyl]-3-methylfuran-2-carboxylic acid

C13H11FO4S — CID 61301768

IUPAC5-[(2-fluorophenyl)sulfinylmethyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(CS(=O)c2ccccc2F)oc1C(=O)O
InChIInChI=1S/C13H11FO4S/c1-8-6-9(18-12(8)13(15)16)7-19(17)11-5-3-2-4-10(11)14/h2-6H,7H2,1H3,(H,15,16)
InChIKeyIFHHUETWUWMOCG-UHFFFAOYSA-N
MW282.29 g/mol
LogP2.73
Rot. Bonds4

About 5-[(2-fluorophenyl)sulfinylmethyl]-3-methylfuran-2-carboxylic acid

5-[(2-fluorophenyl)sulfinylmethyl]-3-methylfuran-2-carboxylic acid (PubChem CID 61301768) has the molecular formula C13H11FO4S and a molecular weight of 282.29 g/mol. Its IUPAC name is 5-[(2-fluorophenyl)sulfinylmethyl]-3-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-fluorophenyl)sulfinylmethyl]-3-methylfuran-2-carboxylic acid
PubChem CID61301768
Molecular FormulaC13H11FO4S
Molecular Weight282.29 g/mol
Exact Mass282.04
IUPAC Name5-[(2-fluorophenyl)sulfinylmethyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(CS(=O)c2ccccc2F)oc1C(=O)O
InChIInChI=1S/C13H11FO4S/c1-8-6-9(18-12(8)13(15)16)7-19(17)11-5-3-2-4-10(11)14/h2-6H,7H2,1H3,(H,15,16)
InChIKeyIFHHUETWUWMOCG-UHFFFAOYSA-N
XLogP2.73
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3-methoxyphenyl)sulfinylmethyl]-3-methylfuran-2-carboxylic acid
CID 61301771
1-[5-[(2-fluorophenyl)sulfinylmethyl]furan-2-yl]-N-methylmethanamine
CID 113372497
3-methyl-5-(3-methylbutan-2-ylsulfinylmethyl)furan-2-carboxylic acid
CID 107753241
2-fluoro-4-[(2-fluorophenyl)sulfinylmethyl]benzoic acid
CID 106700602
5-[(2,4-difluorophenyl)sulfinylmethyl]-2-methylfuran-3-carboxylic acid
CID 61301976
5-[(2,5-difluorophenyl)sulfinylmethyl]-2-methylfuran-3-carboxylic acid
CID 61304372
3-methyl-5-[(2,3,4-trifluoroanilino)methyl]furan-2-carboxylic acid
CID 103232788
1-[(2-fluorophenyl)sulfinylmethyl]-3,5-dimethylbenzene
CID 63791578
5-(benzylsulfanylmethyl)-3-methylfuran-2-carboxylic acid
CID 43620874
5-[(2-methylphenyl)sulfinylmethyl]furan-3-carboxylic acid
CID 55054224
2-(2-fluorophenyl)sulfinyl-1-(2-methylphenyl)ethanone
CID 64637840
1-(3,4-dimethylphenyl)-2-(2-fluorophenyl)sulfinylethanone
CID 64637654

Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorophenyl)sulfinylmethyl]-3-methylfuran-2-carboxylic acid?
The IUPAC name of 5-[(2-fluorophenyl)sulfinylmethyl]-3-methylfuran-2-carboxylic acid (CID 61301768) is 5-[(2-fluorophenyl)sulfinylmethyl]-3-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[(2-fluorophenyl)sulfinylmethyl]-3-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-[(2-fluorophenyl)sulfinylmethyl]-3-methylfuran-2-carboxylic acid is Cc1cc(CS(=O)c2ccccc2F)oc1C(=O)O.
What is the InChIKey of 5-[(2-fluorophenyl)sulfinylmethyl]-3-methylfuran-2-carboxylic acid?
The InChIKey is IFHHUETWUWMOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FO4S/c1-8-6-9(18-12(8)13(15)16)7-19(17)11-5-3-2-4-10(11)14/h2-6H,7H2,1H3,(H,15,16).
What are the key properties of 5-[(2-fluorophenyl)sulfinylmethyl]-3-methylfuran-2-carboxylic acid?
5-[(2-fluorophenyl)sulfinylmethyl]-3-methylfuran-2-carboxylic acid has a molecular weight of 282.29 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluorophenyl)sulfinylmethyl]-3-methylfuran-2-carboxylic acid is sourced from PubChem (CID 61301768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).