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

C13H10F2O4S — CID 61304372

IUPAC5-[(2,5-difluorophenyl)sulfinylmethyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CS(=O)c2cc(F)ccc2F)cc1C(=O)O
InChIInChI=1S/C13H10F2O4S/c1-7-10(13(16)17)5-9(19-7)6-20(18)12-4-8(14)2-3-11(12)15/h2-5H,6H2,1H3,(H,16,17)
InChIKeyRZOMSENQROKGLR-UHFFFAOYSA-N
MW300.28 g/mol
LogP2.87
Rot. Bonds4

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

5-[(2,5-difluorophenyl)sulfinylmethyl]-2-methylfuran-3-carboxylic acid (PubChem CID 61304372) has the molecular formula C13H10F2O4S and a molecular weight of 300.28 g/mol. Its IUPAC name is 5-[(2,5-difluorophenyl)sulfinylmethyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2,5-difluorophenyl)sulfinylmethyl]-2-methylfuran-3-carboxylic acid
PubChem CID61304372
Molecular FormulaC13H10F2O4S
Molecular Weight300.28 g/mol
Exact Mass300.03
IUPAC Name5-[(2,5-difluorophenyl)sulfinylmethyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CS(=O)c2cc(F)ccc2F)cc1C(=O)O
InChIInChI=1S/C13H10F2O4S/c1-7-10(13(16)17)5-9(19-7)6-20(18)12-4-8(14)2-3-11(12)15/h2-5H,6H2,1H3,(H,16,17)
InChIKeyRZOMSENQROKGLR-UHFFFAOYSA-N
XLogP2.87
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2,4-difluorophenyl)sulfinylmethyl]-2-methylfuran-3-carboxylic acid
CID 61301976
5-[(5-chloro-2-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103237912
5-[(2-fluorophenyl)sulfinylmethyl]-3-methylfuran-2-carboxylic acid
CID 61301768
5-(butylsulfinylmethyl)-2-methylfuran-3-carboxylic acid
CID 61302575
5-[(3,4-difluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 43416948
2-methyl-5-(3-methylbutylsulfinylmethyl)furan-3-carboxylic acid
CID 107753395
2-methyl-5-[(2,4,5-trifluoroanilino)methyl]furan-3-carboxylic acid
CID 103249556
5-[[(2-chloro-4-fluorobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61024294
6-[(2,5-difluorophenyl)sulfinylmethyl]pyridine-2-carboxylic acid
CID 106905200
5-[[(3,4-difluorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 103244439
5-[[[2-(4-fluorophenyl)acetyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61023784
5-[[(4-fluorophenyl)carbamoylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 61024175

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-difluorophenyl)sulfinylmethyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[(2,5-difluorophenyl)sulfinylmethyl]-2-methylfuran-3-carboxylic acid (CID 61304372) is 5-[(2,5-difluorophenyl)sulfinylmethyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[(2,5-difluorophenyl)sulfinylmethyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[(2,5-difluorophenyl)sulfinylmethyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CS(=O)c2cc(F)ccc2F)cc1C(=O)O.
What is the InChIKey of 5-[(2,5-difluorophenyl)sulfinylmethyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is RZOMSENQROKGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2O4S/c1-7-10(13(16)17)5-9(19-7)6-20(18)12-4-8(14)2-3-11(12)15/h2-5H,6H2,1H3,(H,16,17).
What are the key properties of 5-[(2,5-difluorophenyl)sulfinylmethyl]-2-methylfuran-3-carboxylic acid?
5-[(2,5-difluorophenyl)sulfinylmethyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 300.28 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-difluorophenyl)sulfinylmethyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 61304372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).