3-methyl-5-[(2-methyloxolan-3-yl)sulfonylmethyl]furan-2-carboxylic acid

C12H16O6S — CID 107746487

IUPAC3-methyl-5-[(2-methyloxolan-3-yl)sulfonylmethyl]furan-2-carboxylic acid
SMILESCc1cc(CS(=O)(=O)C2CCOC2C)oc1C(=O)O
InChIInChI=1S/C12H16O6S/c1-7-5-9(18-11(7)12(13)14)6-19(15,16)10-3-4-17-8(10)2/h5,8,10H,3-4,6H2,1-2H3,(H,13,14)
InChIKeyAWXCCCMAQGYYCO-UHFFFAOYSA-N
MW288.32 g/mol
LogP1.38
Rot. Bonds4

About 3-methyl-5-[(2-methyloxolan-3-yl)sulfonylmethyl]furan-2-carboxylic acid

3-methyl-5-[(2-methyloxolan-3-yl)sulfonylmethyl]furan-2-carboxylic acid (PubChem CID 107746487) has the molecular formula C12H16O6S and a molecular weight of 288.32 g/mol. Its IUPAC name is 3-methyl-5-[(2-methyloxolan-3-yl)sulfonylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[(2-methyloxolan-3-yl)sulfonylmethyl]furan-2-carboxylic acid
PubChem CID107746487
Molecular FormulaC12H16O6S
Molecular Weight288.32 g/mol
Exact Mass288.07
IUPAC Name3-methyl-5-[(2-methyloxolan-3-yl)sulfonylmethyl]furan-2-carboxylic acid
SMILESCc1cc(CS(=O)(=O)C2CCOC2C)oc1C(=O)O
InChIInChI=1S/C12H16O6S/c1-7-5-9(18-11(7)12(13)14)6-19(15,16)10-3-4-17-8(10)2/h5,8,10H,3-4,6H2,1-2H3,(H,13,14)
InChIKeyAWXCCCMAQGYYCO-UHFFFAOYSA-N
XLogP1.38
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(2-methyloxolan-3-yl)sulfonylmethyl]phenyl]acetic acid
CID 107746538
5-(butan-2-ylsulfonylmethyl)-3-methylfuran-2-carboxylic acid
CID 43621008
3-methyl-5-[(4-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid
CID 43621030
5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid
CID 104967824
2-(2-methyloxolan-3-yl)sulfonyl-1-phenylethanone
CID 107764032
methyl 4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzoate
CID 107746500
3-(chloromethylsulfonyl)-2-methyloxolane
CID 107746968
5-[(2-methoxyphenyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid
CID 61298158
3-methyl-5-(thiophen-2-ylsulfonylmethyl)furan-2-carboxylic acid
CID 43621002
5-(2-methyloxolan-3-yl)sulfonylpentanoic acid
CID 107746515
methyl 2-fluoro-4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzoate
CID 107746480
5-[(hydroxyamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103282683

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(2-methyloxolan-3-yl)sulfonylmethyl]furan-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[(2-methyloxolan-3-yl)sulfonylmethyl]furan-2-carboxylic acid (CID 107746487) is 3-methyl-5-[(2-methyloxolan-3-yl)sulfonylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[(2-methyloxolan-3-yl)sulfonylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[(2-methyloxolan-3-yl)sulfonylmethyl]furan-2-carboxylic acid is Cc1cc(CS(=O)(=O)C2CCOC2C)oc1C(=O)O.
What is the InChIKey of 3-methyl-5-[(2-methyloxolan-3-yl)sulfonylmethyl]furan-2-carboxylic acid?
The InChIKey is AWXCCCMAQGYYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6S/c1-7-5-9(18-11(7)12(13)14)6-19(15,16)10-3-4-17-8(10)2/h5,8,10H,3-4,6H2,1-2H3,(H,13,14).
What are the key properties of 3-methyl-5-[(2-methyloxolan-3-yl)sulfonylmethyl]furan-2-carboxylic acid?
3-methyl-5-[(2-methyloxolan-3-yl)sulfonylmethyl]furan-2-carboxylic acid has a molecular weight of 288.32 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(2-methyloxolan-3-yl)sulfonylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 107746487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).