5-[(2,4-dimethylphenyl)sulfinylmethyl]furan-2-carboxylic acid

C14H14O4S — CID 61304332

IUPAC5-[(2,4-dimethylphenyl)sulfinylmethyl]furan-2-carboxylic acid
SMILESCc1ccc(S(=O)Cc2ccc(C(=O)O)o2)c(C)c1
InChIInChI=1S/C14H14O4S/c1-9-3-6-13(10(2)7-9)19(17)8-11-4-5-12(18-11)14(15)16/h3-7H,8H2,1-2H3,(H,15,16)
InChIKeyJLERVBZXBNHOET-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.90
Rot. Bonds4

About 5-[(2,4-dimethylphenyl)sulfinylmethyl]furan-2-carboxylic acid

5-[(2,4-dimethylphenyl)sulfinylmethyl]furan-2-carboxylic acid (PubChem CID 61304332) has the molecular formula C14H14O4S and a molecular weight of 278.33 g/mol. Its IUPAC name is 5-[(2,4-dimethylphenyl)sulfinylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2,4-dimethylphenyl)sulfinylmethyl]furan-2-carboxylic acid
PubChem CID61304332
Molecular FormulaC14H14O4S
Molecular Weight278.33 g/mol
Exact Mass278.06
IUPAC Name5-[(2,4-dimethylphenyl)sulfinylmethyl]furan-2-carboxylic acid
SMILESCc1ccc(S(=O)Cc2ccc(C(=O)O)o2)c(C)c1
InChIInChI=1S/C14H14O4S/c1-9-3-6-13(10(2)7-9)19(17)8-11-4-5-12(18-11)14(15)16/h3-7H,8H2,1-2H3,(H,15,16)
InChIKeyJLERVBZXBNHOET-UHFFFAOYSA-N
XLogP2.90
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3,5-dimethylphenyl)sulfinylmethyl]furan-2-carboxylic acid
CID 53212367
5-[(5-carboxyfuran-2-yl)methylsulfinylmethyl]furan-2-carboxylic acid
CID 123122768
5-[(2-chlorophenyl)sulfinylmethyl]furan-2-carboxylic acid
CID 46371008
5-[[(S)-(2-chlorophenyl)sulfinyl]methyl]furan-2-carboxylic acid
CID 92730218
5-[[(S)-(4-methoxyphenyl)sulfinyl]methyl]furan-2-carboxylic acid
CID 51550617
N-cyclohexyl-5-[(2-methylphenyl)sulfinylmethyl]furan-2-carboxamide
CID 20859562
5-[[1-(2,5-dimethylphenyl)ethylamino]methyl]furan-2-carboxylic acid
CID 63317147
5-[1-(2,4-dimethylphenyl)ethyl]furan-2-carboxylic acid
CID 21387641
5-[4-(3-methylphenoxy)butylsulfinylmethyl]furan-2-carboxylic acid
CID 123122722
N-methyl-5-[(3-methylphenyl)sulfinylmethyl]furan-2-carboxamide
CID 22554432
1-cyclopropyl-2-(2,4-dimethylphenyl)sulfinylethanone
CID 64637629
3-(2,4-dimethylphenyl)sulfinyl-1-phenylpropan-1-one
CID 116694903

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dimethylphenyl)sulfinylmethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(2,4-dimethylphenyl)sulfinylmethyl]furan-2-carboxylic acid (CID 61304332) is 5-[(2,4-dimethylphenyl)sulfinylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(2,4-dimethylphenyl)sulfinylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(2,4-dimethylphenyl)sulfinylmethyl]furan-2-carboxylic acid is Cc1ccc(S(=O)Cc2ccc(C(=O)O)o2)c(C)c1.
What is the InChIKey of 5-[(2,4-dimethylphenyl)sulfinylmethyl]furan-2-carboxylic acid?
The InChIKey is JLERVBZXBNHOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4S/c1-9-3-6-13(10(2)7-9)19(17)8-11-4-5-12(18-11)14(15)16/h3-7H,8H2,1-2H3,(H,15,16).
What are the key properties of 5-[(2,4-dimethylphenyl)sulfinylmethyl]furan-2-carboxylic acid?
5-[(2,4-dimethylphenyl)sulfinylmethyl]furan-2-carboxylic acid has a molecular weight of 278.33 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dimethylphenyl)sulfinylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 61304332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).