5-(butan-2-ylsulfonylmethyl)-3-methylfuran-2-carboxylic acid

C11H16O5S — CID 43621008

IUPAC5-(butan-2-ylsulfonylmethyl)-3-methylfuran-2-carboxylic acid
SMILESCCC(C)S(=O)(=O)Cc1cc(C)c(C(=O)O)o1
InChIInChI=1S/C11H16O5S/c1-4-8(3)17(14,15)6-9-5-7(2)10(16-9)11(12)13/h5,8H,4,6H2,1-3H3,(H,12,13)
InChIKeyMAUVLRUIUBZKCS-UHFFFAOYSA-N
MW260.31 g/mol
LogP2.00
Rot. Bonds5

About 5-(butan-2-ylsulfonylmethyl)-3-methylfuran-2-carboxylic acid

5-(butan-2-ylsulfonylmethyl)-3-methylfuran-2-carboxylic acid (PubChem CID 43621008) has the molecular formula C11H16O5S and a molecular weight of 260.31 g/mol. Its IUPAC name is 5-(butan-2-ylsulfonylmethyl)-3-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-(butan-2-ylsulfonylmethyl)-3-methylfuran-2-carboxylic acid
PubChem CID43621008
Molecular FormulaC11H16O5S
Molecular Weight260.31 g/mol
Exact Mass260.07
IUPAC Name5-(butan-2-ylsulfonylmethyl)-3-methylfuran-2-carboxylic acid
SMILESCCC(C)S(=O)(=O)Cc1cc(C)c(C(=O)O)o1
InChIInChI=1S/C11H16O5S/c1-4-8(3)17(14,15)6-9-5-7(2)10(16-9)11(12)13/h5,8H,4,6H2,1-3H3,(H,12,13)
InChIKeyMAUVLRUIUBZKCS-UHFFFAOYSA-N
XLogP2.00
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3-chlorophenyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid
CID 62647874
5-(ethylaminomethyl)-3-methylfuran-2-carboxylic acid
CID 103230364
3-methyl-5-(thiophen-2-ylsulfonylmethyl)furan-2-carboxylic acid
CID 43621002
5-[(3-methoxy-3-oxopropyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid
CID 43621018
5-[[bis(2-methylpropyl)amino]methyl]-3-methylfuran-2-carboxylic acid
CID 61377893
3-methyl-5-[[methyl(pentan-2-yl)amino]methyl]furan-2-carboxylic acid
CID 43621110
5-[(hydroxyamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103282683
5-[(hexan-3-ylamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103248441
3-methyl-5-(3-methylbutan-2-ylsulfinylmethyl)furan-2-carboxylic acid
CID 107753241
3-methyl-5-[(2-methyloxolan-3-yl)sulfonylmethyl]furan-2-carboxylic acid
CID 107746487
5-[(2-methoxyphenyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid
CID 61298158
5-[(dipropylamino)methyl]-3-methylfuran-2-carboxylic acid
CID 43621043

Frequently Asked Questions

What is the IUPAC name of 5-(butan-2-ylsulfonylmethyl)-3-methylfuran-2-carboxylic acid?
The IUPAC name of 5-(butan-2-ylsulfonylmethyl)-3-methylfuran-2-carboxylic acid (CID 43621008) is 5-(butan-2-ylsulfonylmethyl)-3-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-(butan-2-ylsulfonylmethyl)-3-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-(butan-2-ylsulfonylmethyl)-3-methylfuran-2-carboxylic acid is CCC(C)S(=O)(=O)Cc1cc(C)c(C(=O)O)o1.
What is the InChIKey of 5-(butan-2-ylsulfonylmethyl)-3-methylfuran-2-carboxylic acid?
The InChIKey is MAUVLRUIUBZKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5S/c1-4-8(3)17(14,15)6-9-5-7(2)10(16-9)11(12)13/h5,8H,4,6H2,1-3H3,(H,12,13).
What are the key properties of 5-(butan-2-ylsulfonylmethyl)-3-methylfuran-2-carboxylic acid?
5-(butan-2-ylsulfonylmethyl)-3-methylfuran-2-carboxylic acid has a molecular weight of 260.31 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butan-2-ylsulfonylmethyl)-3-methylfuran-2-carboxylic acid is sourced from PubChem (CID 43621008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).