3-(propan-2-ylsulfonylmethyl)furan-2-carboxylic acid

C9H12O5S — CID 60872303

IUPAC3-(propan-2-ylsulfonylmethyl)furan-2-carboxylic acid
SMILESCC(C)S(=O)(=O)Cc1ccoc1C(=O)O
InChIInChI=1S/C9H12O5S/c1-6(2)15(12,13)5-7-3-4-14-8(7)9(10)11/h3-4,6H,5H2,1-2H3,(H,10,11)
InChIKeyRSJRYCDZBLAJOD-UHFFFAOYSA-N
MW232.26 g/mol
LogP1.30
Rot. Bonds4

About 3-(propan-2-ylsulfonylmethyl)furan-2-carboxylic acid

3-(propan-2-ylsulfonylmethyl)furan-2-carboxylic acid (PubChem CID 60872303) has the molecular formula C9H12O5S and a molecular weight of 232.26 g/mol. Its IUPAC name is 3-(propan-2-ylsulfonylmethyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name3-(propan-2-ylsulfonylmethyl)furan-2-carboxylic acid
PubChem CID60872303
Molecular FormulaC9H12O5S
Molecular Weight232.26 g/mol
Exact Mass232.04
IUPAC Name3-(propan-2-ylsulfonylmethyl)furan-2-carboxylic acid
SMILESCC(C)S(=O)(=O)Cc1ccoc1C(=O)O
InChIInChI=1S/C9H12O5S/c1-6(2)15(12,13)5-7-3-4-14-8(7)9(10)11/h3-4,6H,5H2,1-2H3,(H,10,11)
InChIKeyRSJRYCDZBLAJOD-UHFFFAOYSA-N
XLogP1.30
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-methoxy-3-oxopropyl)sulfonylmethyl]furan-2-carboxylic acid
CID 43617863
3-[(3,4-dimethylphenyl)sulfonylmethyl]furan-2-carboxylic acid
CID 43153115
3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylmethyl]furan-2-carboxylic acid
CID 116686614
3-[(3-methylbutan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103230406
3-[(1-hydroxypropan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103238278
3-[(2-methylpentan-3-ylamino)methyl]furan-2-carboxylic acid
CID 103244149
3-[(3,3-dimethylbutan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103265230
3-[[1-(4-bromophenyl)ethylamino]methyl]furan-2-carboxylic acid
CID 103245714
3-[(but-3-en-2-ylamino)methyl]furan-2-carboxylic acid
CID 103264913
3-[(4-propan-2-ylphenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 43132063
3-[[ethyl(2-methylpropyl)amino]methyl]furan-2-carboxylic acid
CID 43273897
3-[(3-methylpentan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103244049

Frequently Asked Questions

What is the IUPAC name of 3-(propan-2-ylsulfonylmethyl)furan-2-carboxylic acid?
The IUPAC name of 3-(propan-2-ylsulfonylmethyl)furan-2-carboxylic acid (CID 60872303) is 3-(propan-2-ylsulfonylmethyl)furan-2-carboxylic acid.
What is the SMILES notation for 3-(propan-2-ylsulfonylmethyl)furan-2-carboxylic acid?
The canonical SMILES for 3-(propan-2-ylsulfonylmethyl)furan-2-carboxylic acid is CC(C)S(=O)(=O)Cc1ccoc1C(=O)O.
What is the InChIKey of 3-(propan-2-ylsulfonylmethyl)furan-2-carboxylic acid?
The InChIKey is RSJRYCDZBLAJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5S/c1-6(2)15(12,13)5-7-3-4-14-8(7)9(10)11/h3-4,6H,5H2,1-2H3,(H,10,11).
What are the key properties of 3-(propan-2-ylsulfonylmethyl)furan-2-carboxylic acid?
3-(propan-2-ylsulfonylmethyl)furan-2-carboxylic acid has a molecular weight of 232.26 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propan-2-ylsulfonylmethyl)furan-2-carboxylic acid is sourced from PubChem (CID 60872303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).