5-[(3,5-dimethylphenyl)sulfinylmethyl]furan-2-carboxylic acid

C14H14O4S — CID 53212367

IUPAC5-[(3,5-dimethylphenyl)sulfinylmethyl]furan-2-carboxylic acid
SMILESCc1cc(C)cc(S(=O)Cc2ccc(C(=O)O)o2)c1
InChIInChI=1S/C14H14O4S/c1-9-5-10(2)7-12(6-9)19(17)8-11-3-4-13(18-11)14(15)16/h3-7H,8H2,1-2H3,(H,15,16)
InChIKeySOFKOEIZQSCOGS-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.90
Rot. Bonds4

About 5-[(3,5-dimethylphenyl)sulfinylmethyl]furan-2-carboxylic acid

5-[(3,5-dimethylphenyl)sulfinylmethyl]furan-2-carboxylic acid (PubChem CID 53212367) has the molecular formula C14H14O4S and a molecular weight of 278.33 g/mol. Its IUPAC name is 5-[(3,5-dimethylphenyl)sulfinylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3,5-dimethylphenyl)sulfinylmethyl]furan-2-carboxylic acid
PubChem CID53212367
Molecular FormulaC14H14O4S
Molecular Weight278.33 g/mol
Exact Mass278.06
IUPAC Name5-[(3,5-dimethylphenyl)sulfinylmethyl]furan-2-carboxylic acid
SMILESCc1cc(C)cc(S(=O)Cc2ccc(C(=O)O)o2)c1
InChIInChI=1S/C14H14O4S/c1-9-5-10(2)7-12(6-9)19(17)8-11-3-4-13(18-11)14(15)16/h3-7H,8H2,1-2H3,(H,15,16)
InChIKeySOFKOEIZQSCOGS-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-[(2,4-dimethylphenyl)sulfinylmethyl]furan-2-carboxylic acid
CID 61304332
5-[[(S)-(4-methoxyphenyl)sulfinyl]methyl]furan-2-carboxylic acid
CID 51550617
5-[(5-carboxyfuran-2-yl)methylsulfinylmethyl]furan-2-carboxylic acid
CID 123122768
N-methyl-5-[(3-methylphenyl)sulfinylmethyl]furan-2-carboxamide
CID 22554432
5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxylic acid
CID 725878
5-[(2-chlorophenyl)sulfinylmethyl]furan-2-carboxylic acid
CID 46371008
5-[[(S)-(2-chlorophenyl)sulfinyl]methyl]furan-2-carboxylic acid
CID 92730218
N-butyl-5-[(3-methylphenyl)sulfinylmethyl]furan-2-carboxamide
CID 22554431
[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[5-[[(S)-phenylsulfinyl]methyl]furan-2-yl]methanone
CID 92662326
5-[(4-bromophenyl)methylsulfinylmethyl]furan-2-carboxylic acid
CID 123106052
N-[2-(4-chlorophenyl)ethyl]-5-[(3-methylphenyl)sulfinylmethyl]furan-2-carboxamide
CID 22554411
5-[4-(3-methylphenoxy)butylsulfinylmethyl]furan-2-carboxylic acid
CID 123122722

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethylphenyl)sulfinylmethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(3,5-dimethylphenyl)sulfinylmethyl]furan-2-carboxylic acid (CID 53212367) is 5-[(3,5-dimethylphenyl)sulfinylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(3,5-dimethylphenyl)sulfinylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(3,5-dimethylphenyl)sulfinylmethyl]furan-2-carboxylic acid is Cc1cc(C)cc(S(=O)Cc2ccc(C(=O)O)o2)c1.
What is the InChIKey of 5-[(3,5-dimethylphenyl)sulfinylmethyl]furan-2-carboxylic acid?
The InChIKey is SOFKOEIZQSCOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4S/c1-9-5-10(2)7-12(6-9)19(17)8-11-3-4-13(18-11)14(15)16/h3-7H,8H2,1-2H3,(H,15,16).
What are the key properties of 5-[(3,5-dimethylphenyl)sulfinylmethyl]furan-2-carboxylic acid?
5-[(3,5-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-[(3,5-dimethylphenyl)sulfinylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 53212367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).