5-(cyclohexylsulfonylmethyl)-2-methylfuran-3-carboxylic acid

C13H18O5S — CID 60872107

IUPAC5-(cyclohexylsulfonylmethyl)-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CS(=O)(=O)C2CCCCC2)cc1C(=O)O
InChIInChI=1S/C13H18O5S/c1-9-12(13(14)15)7-10(18-9)8-19(16,17)11-5-3-2-4-6-11/h7,11H,2-6,8H2,1H3,(H,14,15)
InChIKeyKDKVDHVNTOOJEY-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.53
Rot. Bonds4

About 5-(cyclohexylsulfonylmethyl)-2-methylfuran-3-carboxylic acid

5-(cyclohexylsulfonylmethyl)-2-methylfuran-3-carboxylic acid (PubChem CID 60872107) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is 5-(cyclohexylsulfonylmethyl)-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-(cyclohexylsulfonylmethyl)-2-methylfuran-3-carboxylic acid
PubChem CID60872107
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Name5-(cyclohexylsulfonylmethyl)-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CS(=O)(=O)C2CCCCC2)cc1C(=O)O
InChIInChI=1S/C13H18O5S/c1-9-12(13(14)15)7-10(18-9)8-19(16,17)11-5-3-2-4-6-11/h7,11H,2-6,8H2,1H3,(H,14,15)
InChIKeyKDKVDHVNTOOJEY-UHFFFAOYSA-N
XLogP2.53
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(cyclohexylsulfonylmethyl)-2-methylfuran-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-({2-[(4-Carboxy-5-methyl(2-furyl))methylthio]ethylthio}methyl)-2-methylfuran-3-carboxylic acid
CID 1901514
2,5-Dimethyl-3-furoic acid
CID 69465
2-Methyl-5-{[(tetrahydro-2-furanylmethyl)thio]methyl}-3-furoic acid
CID 2859804
5-[(4-Carboxy-5-methylfuran-2-yl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 677674
5-{[(3-Carboxy-5-methyl(2-furyl))methylthio]methyl}-2-methylfuran-3-carboxylic acid
CID 677672
5-Ethenyl-2-methylfuran-3-carboxylic acid
CID 11263593
2-(Butylthiomethyl)-3-furoic acid
CID 43615603
5-Butylthiomethyl-3-furoic acid
CID 62269214
(5-Methyl-3-acetyl-2-furylmercapto)acetic acid
CID 129802753
2-(Ethylthio)-5-propyl-3-furoic acid
CID 129806548
Methyl 2-(ethylthio)-5-methyl-3-furoate
CID 129806603
5-Ethyl-2-(ethylthio)-3-furoic acid
CID 129806722

Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylsulfonylmethyl)-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-(cyclohexylsulfonylmethyl)-2-methylfuran-3-carboxylic acid (CID 60872107) is 5-(cyclohexylsulfonylmethyl)-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-(cyclohexylsulfonylmethyl)-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-(cyclohexylsulfonylmethyl)-2-methylfuran-3-carboxylic acid is Cc1oc(CS(=O)(=O)C2CCCCC2)cc1C(=O)O.
What is the InChIKey of 5-(cyclohexylsulfonylmethyl)-2-methylfuran-3-carboxylic acid?
The InChIKey is KDKVDHVNTOOJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S/c1-9-12(13(14)15)7-10(18-9)8-19(16,17)11-5-3-2-4-6-11/h7,11H,2-6,8H2,1H3,(H,14,15).
What are the key properties of 5-(cyclohexylsulfonylmethyl)-2-methylfuran-3-carboxylic acid?
5-(cyclohexylsulfonylmethyl)-2-methylfuran-3-carboxylic acid has a molecular weight of 286.35 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylsulfonylmethyl)-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 60872107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).