3-[(2-methylphenyl)methylsulfinylmethyl]furan-2-carboxylic acid

C14H14O4S — CID 55112828

IUPAC3-[(2-methylphenyl)methylsulfinylmethyl]furan-2-carboxylic acid
SMILESCc1ccccc1CS(=O)Cc1ccoc1C(=O)O
InChIInChI=1S/C14H14O4S/c1-10-4-2-3-5-11(10)8-19(17)9-12-6-7-18-13(12)14(15)16/h2-7H,8-9H2,1H3,(H,15,16)
InChIKeyBPCVGJXNRNWWKM-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.74
Rot. Bonds5

About 3-[(2-methylphenyl)methylsulfinylmethyl]furan-2-carboxylic acid

3-[(2-methylphenyl)methylsulfinylmethyl]furan-2-carboxylic acid (PubChem CID 55112828) has the molecular formula C14H14O4S and a molecular weight of 278.33 g/mol. Its IUPAC name is 3-[(2-methylphenyl)methylsulfinylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylphenyl)methylsulfinylmethyl]furan-2-carboxylic acid
PubChem CID55112828
Molecular FormulaC14H14O4S
Molecular Weight278.33 g/mol
Exact Mass278.06
IUPAC Name3-[(2-methylphenyl)methylsulfinylmethyl]furan-2-carboxylic acid
SMILESCc1ccccc1CS(=O)Cc1ccoc1C(=O)O
InChIInChI=1S/C14H14O4S/c1-10-4-2-3-5-11(10)8-19(17)9-12-6-7-18-13(12)14(15)16/h2-7H,8-9H2,1H3,(H,15,16)
InChIKeyBPCVGJXNRNWWKM-UHFFFAOYSA-N
XLogP2.74
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-3-[(2-methylphenyl)methylsulfinyl]propanoic acid
CID 79620791
3-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfinylmethyl]furan-2-carboxylic acid
CID 114236057
3-(naphthalen-2-ylsulfinylmethyl)furan-2-carboxylic acid
CID 61302770
2-amino-3-[(2-methylphenyl)methylsulfinyl]propanoic acid
CID 65475968
3-[(2,6-diethylanilino)methyl]furan-2-carboxylic acid
CID 103248262
4-[(2-methylphenyl)methylsulfinyl]benzoic acid
CID 60709126
3-[(2-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 43131920
2-[(2-methylphenyl)methylsulfinyl]ethanamine
CID 62769461
1-[(4-chlorophenyl)methylsulfinylmethyl]-2-methylbenzene
CID 47022745
1-methoxy-3-[(2-methylphenyl)methylsulfinyl]propan-2-one
CID 107511627
2-(2-methylphenyl)acetic acid
CID 67440217
2-acetamido-3-[(2-methylphenyl)methylsulfinyl]propanoic acid
CID 64583534

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenyl)methylsulfinylmethyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(2-methylphenyl)methylsulfinylmethyl]furan-2-carboxylic acid (CID 55112828) is 3-[(2-methylphenyl)methylsulfinylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(2-methylphenyl)methylsulfinylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(2-methylphenyl)methylsulfinylmethyl]furan-2-carboxylic acid is Cc1ccccc1CS(=O)Cc1ccoc1C(=O)O.
What is the InChIKey of 3-[(2-methylphenyl)methylsulfinylmethyl]furan-2-carboxylic acid?
The InChIKey is BPCVGJXNRNWWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4S/c1-10-4-2-3-5-11(10)8-19(17)9-12-6-7-18-13(12)14(15)16/h2-7H,8-9H2,1H3,(H,15,16).
What are the key properties of 3-[(2-methylphenyl)methylsulfinylmethyl]furan-2-carboxylic acid?
3-[(2-methylphenyl)methylsulfinylmethyl]furan-2-carboxylic acid has a molecular weight of 278.33 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)methylsulfinylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 55112828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).