2-(2-methylpropylsulfonylmethyl)furan-3-carboxylic acid

C10H14O5S — CID 43477675

IUPAC2-(2-methylpropylsulfonylmethyl)furan-3-carboxylic acid
SMILESCC(C)CS(=O)(=O)Cc1occc1C(=O)O
InChIInChI=1S/C10H14O5S/c1-7(2)5-16(13,14)6-9-8(10(11)12)3-4-15-9/h3-4,7H,5-6H2,1-2H3,(H,11,12)
InChIKeyQYGIXEXCWCVNJF-UHFFFAOYSA-N
MW246.28 g/mol
LogP1.55
Rot. Bonds5

About 2-(2-methylpropylsulfonylmethyl)furan-3-carboxylic acid

2-(2-methylpropylsulfonylmethyl)furan-3-carboxylic acid (PubChem CID 43477675) has the molecular formula C10H14O5S and a molecular weight of 246.28 g/mol. Its IUPAC name is 2-(2-methylpropylsulfonylmethyl)furan-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylpropylsulfonylmethyl)furan-3-carboxylic acid
PubChem CID43477675
Molecular FormulaC10H14O5S
Molecular Weight246.28 g/mol
Exact Mass246.06
IUPAC Name2-(2-methylpropylsulfonylmethyl)furan-3-carboxylic acid
SMILESCC(C)CS(=O)(=O)Cc1occc1C(=O)O
InChIInChI=1S/C10H14O5S/c1-7(2)5-16(13,14)6-9-8(10(11)12)3-4-15-9/h3-4,7H,5-6H2,1-2H3,(H,11,12)
InChIKeyQYGIXEXCWCVNJF-UHFFFAOYSA-N
XLogP1.55
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropylsulfonylmethyl)furan-3-carboxylic acid?
The IUPAC name of 2-(2-methylpropylsulfonylmethyl)furan-3-carboxylic acid (CID 43477675) is 2-(2-methylpropylsulfonylmethyl)furan-3-carboxylic acid.
What is the SMILES notation for 2-(2-methylpropylsulfonylmethyl)furan-3-carboxylic acid?
The canonical SMILES for 2-(2-methylpropylsulfonylmethyl)furan-3-carboxylic acid is CC(C)CS(=O)(=O)Cc1occc1C(=O)O.
What is the InChIKey of 2-(2-methylpropylsulfonylmethyl)furan-3-carboxylic acid?
The InChIKey is QYGIXEXCWCVNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5S/c1-7(2)5-16(13,14)6-9-8(10(11)12)3-4-15-9/h3-4,7H,5-6H2,1-2H3,(H,11,12).
What are the key properties of 2-(2-methylpropylsulfonylmethyl)furan-3-carboxylic acid?
2-(2-methylpropylsulfonylmethyl)furan-3-carboxylic acid has a molecular weight of 246.28 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropylsulfonylmethyl)furan-3-carboxylic acid is sourced from PubChem (CID 43477675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).