5-[(3-methylphenyl)sulfonylmethyl]furan-3-carboxylic acid

C13H12O5S — CID 55053756

IUPAC5-[(3-methylphenyl)sulfonylmethyl]furan-3-carboxylic acid
SMILESCc1cccc(S(=O)(=O)Cc2cc(C(=O)O)co2)c1
InChIInChI=1S/C13H12O5S/c1-9-3-2-4-12(5-9)19(16,17)8-11-6-10(7-18-11)13(14)15/h2-7H,8H2,1H3,(H,14,15)
InChIKeyKMJHXBVKZSRQSH-UHFFFAOYSA-N
MW280.30 g/mol
LogP2.26
Rot. Bonds4

About 5-[(3-methylphenyl)sulfonylmethyl]furan-3-carboxylic acid

5-[(3-methylphenyl)sulfonylmethyl]furan-3-carboxylic acid (PubChem CID 55053756) has the molecular formula C13H12O5S and a molecular weight of 280.30 g/mol. Its IUPAC name is 5-[(3-methylphenyl)sulfonylmethyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3-methylphenyl)sulfonylmethyl]furan-3-carboxylic acid
PubChem CID55053756
Molecular FormulaC13H12O5S
Molecular Weight280.30 g/mol
Exact Mass280.04
IUPAC Name5-[(3-methylphenyl)sulfonylmethyl]furan-3-carboxylic acid
SMILESCc1cccc(S(=O)(=O)Cc2cc(C(=O)O)co2)c1
InChIInChI=1S/C13H12O5S/c1-9-3-2-4-12(5-9)19(16,17)8-11-6-10(7-18-11)13(14)15/h2-7H,8H2,1H3,(H,14,15)
InChIKeyKMJHXBVKZSRQSH-UHFFFAOYSA-N
XLogP2.26
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-nitrophenyl)sulfonylmethyl]furan-3-carboxylic acid
CID 62267622
4-[(3-methylphenyl)methylsulfonyl]benzoic acid
CID 24710637
4-[(3-methylphenyl)sulfonylmethyl]phenol
CID 166449787
3-(1,2-oxazol-5-ylmethylsulfonyl)benzoic acid
CID 43322958
5-methyl-2-[(3-methylphenyl)sulfonylmethyl]aniline
CID 173185828
5-(hydroxymethyl)furan-3-carboxylic acid
CID 15422126
5-[(3-chlorophenyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid
CID 62647874
3-methylbenzoic acid
CID 7418
3-(1,2-oxazol-4-ylmethylsulfonyl)benzoic acid
CID 60873833
3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoic acid
CID 90959101
5-[(3-fluoro-2-methylanilino)methyl]furan-3-carboxylic acid
CID 104608807
3-bromo-4-[(3-bromophenyl)sulfonylmethyl]benzoic acid
CID 102766373

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylphenyl)sulfonylmethyl]furan-3-carboxylic acid?
The IUPAC name of 5-[(3-methylphenyl)sulfonylmethyl]furan-3-carboxylic acid (CID 55053756) is 5-[(3-methylphenyl)sulfonylmethyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[(3-methylphenyl)sulfonylmethyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[(3-methylphenyl)sulfonylmethyl]furan-3-carboxylic acid is Cc1cccc(S(=O)(=O)Cc2cc(C(=O)O)co2)c1.
What is the InChIKey of 5-[(3-methylphenyl)sulfonylmethyl]furan-3-carboxylic acid?
The InChIKey is KMJHXBVKZSRQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5S/c1-9-3-2-4-12(5-9)19(16,17)8-11-6-10(7-18-11)13(14)15/h2-7H,8H2,1H3,(H,14,15).
What are the key properties of 5-[(3-methylphenyl)sulfonylmethyl]furan-3-carboxylic acid?
5-[(3-methylphenyl)sulfonylmethyl]furan-3-carboxylic acid has a molecular weight of 280.30 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylphenyl)sulfonylmethyl]furan-3-carboxylic acid is sourced from PubChem (CID 55053756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).