3-methyl-5-(thiophen-2-ylsulfonylmethyl)furan-2-carboxylic acid

C11H10O5S2 — CID 43621002

IUPAC3-methyl-5-(thiophen-2-ylsulfonylmethyl)furan-2-carboxylic acid
SMILESCc1cc(CS(=O)(=O)c2cccs2)oc1C(=O)O
InChIInChI=1S/C11H10O5S2/c1-7-5-8(16-10(7)11(12)13)6-18(14,15)9-3-2-4-17-9/h2-5H,6H2,1H3,(H,12,13)
InChIKeyBHILJLCLBHZNCY-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.32
Rot. Bonds4

About 3-methyl-5-(thiophen-2-ylsulfonylmethyl)furan-2-carboxylic acid

3-methyl-5-(thiophen-2-ylsulfonylmethyl)furan-2-carboxylic acid (PubChem CID 43621002) has the molecular formula C11H10O5S2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-methyl-5-(thiophen-2-ylsulfonylmethyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-(thiophen-2-ylsulfonylmethyl)furan-2-carboxylic acid
PubChem CID43621002
Molecular FormulaC11H10O5S2
Molecular Weight286.33 g/mol
Exact Mass286.00
IUPAC Name3-methyl-5-(thiophen-2-ylsulfonylmethyl)furan-2-carboxylic acid
SMILESCc1cc(CS(=O)(=O)c2cccs2)oc1C(=O)O
InChIInChI=1S/C11H10O5S2/c1-7-5-8(16-10(7)11(12)13)6-18(14,15)9-3-2-4-17-9/h2-5H,6H2,1H3,(H,12,13)
InChIKeyBHILJLCLBHZNCY-UHFFFAOYSA-N
XLogP2.32
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(thiophen-2-ylsulfonylmethyl)furan-2-carboxylic acid
CID 28942591
5-[(2-methoxyphenyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid
CID 61298158
5-[(3-chlorophenyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid
CID 62647874
3-methyl-5-(thiophen-2-ylsulfinylmethyl)furan-2-carboxylic acid
CID 61303150
5-[(3-methoxy-3-oxopropyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid
CID 43621018
5-(butan-2-ylsulfonylmethyl)-3-methylfuran-2-carboxylic acid
CID 43621008
5-[[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]sulfamoyl]-3-methylfuran-2-carboxylic acid
CID 118090945
4-(thiophen-2-ylsulfonylmethyl)-1,3-thiazole-2-carboxylic acid
CID 43664544
5-[(hydroxyamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103282683
5-(benzylsulfanylmethyl)-3-methylfuran-2-carboxylic acid
CID 43620874
5-(ethylaminomethyl)-3-methylfuran-2-carboxylic acid
CID 103230364
5-[(2-fluorophenyl)sulfinylmethyl]-3-methylfuran-2-carboxylic acid
CID 61301768

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(thiophen-2-ylsulfonylmethyl)furan-2-carboxylic acid?
The IUPAC name of 3-methyl-5-(thiophen-2-ylsulfonylmethyl)furan-2-carboxylic acid (CID 43621002) is 3-methyl-5-(thiophen-2-ylsulfonylmethyl)furan-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-(thiophen-2-ylsulfonylmethyl)furan-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-(thiophen-2-ylsulfonylmethyl)furan-2-carboxylic acid is Cc1cc(CS(=O)(=O)c2cccs2)oc1C(=O)O.
What is the InChIKey of 3-methyl-5-(thiophen-2-ylsulfonylmethyl)furan-2-carboxylic acid?
The InChIKey is BHILJLCLBHZNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O5S2/c1-7-5-8(16-10(7)11(12)13)6-18(14,15)9-3-2-4-17-9/h2-5H,6H2,1H3,(H,12,13).
What are the key properties of 3-methyl-5-(thiophen-2-ylsulfonylmethyl)furan-2-carboxylic acid?
3-methyl-5-(thiophen-2-ylsulfonylmethyl)furan-2-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(thiophen-2-ylsulfonylmethyl)furan-2-carboxylic acid is sourced from PubChem (CID 43621002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).