5-[4-(3-methylphenoxy)butylsulfinylmethyl]furan-2-carboxylic acid

C17H20O5S — CID 123122722

IUPAC5-[4-(3-methylphenoxy)butylsulfinylmethyl]furan-2-carboxylic acid
SMILESCc1cccc(OCCCCS(=O)Cc2ccc(C(=O)O)o2)c1
InChIInChI=1S/C17H20O5S/c1-13-5-4-6-14(11-13)21-9-2-3-10-23(20)12-15-7-8-16(22-15)17(18)19/h4-8,11H,2-3,9-10,12H2,1H3,(H,18,19)
InChIKeyZDOJYJIMKKNUJJ-UHFFFAOYSA-N
MW336.41 g/mol
LogP3.39
Rot. Bonds9

About 5-[4-(3-methylphenoxy)butylsulfinylmethyl]furan-2-carboxylic acid

5-[4-(3-methylphenoxy)butylsulfinylmethyl]furan-2-carboxylic acid (PubChem CID 123122722) has the molecular formula C17H20O5S and a molecular weight of 336.41 g/mol. Its IUPAC name is 5-[4-(3-methylphenoxy)butylsulfinylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(3-methylphenoxy)butylsulfinylmethyl]furan-2-carboxylic acid
PubChem CID123122722
Molecular FormulaC17H20O5S
Molecular Weight336.41 g/mol
Exact Mass336.10
IUPAC Name5-[4-(3-methylphenoxy)butylsulfinylmethyl]furan-2-carboxylic acid
SMILESCc1cccc(OCCCCS(=O)Cc2ccc(C(=O)O)o2)c1
InChIInChI=1S/C17H20O5S/c1-13-5-4-6-14(11-13)21-9-2-3-10-23(20)12-15-7-8-16(22-15)17(18)19/h4-8,11H,2-3,9-10,12H2,1H3,(H,18,19)
InChIKeyZDOJYJIMKKNUJJ-UHFFFAOYSA-N
XLogP3.39
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[4-(3-methylphenoxy)butylsulfinylmethyl]furan-2-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

4-[2-(3-methylphenoxy)ethylsulfinylmethyl]benzoic acid
CID 123106935
5-[2-(3-methylphenoxy)ethylsulfanyl]furan-2-carboxylic acid
CID 63941993
5-[(5-carboxyfuran-2-yl)methylsulfinylmethyl]furan-2-carboxylic acid
CID 123122768
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxylic acid
CID 725878
5-[(3,5-dimethylphenyl)sulfinylmethyl]furan-2-carboxylic acid
CID 53212367
2-methyl-5-[(3-methylphenoxy)methyl]furan-3-carboxylic acid
CID 43477174
1-[3-(3-methylphenoxy)propyl]piperidine-4-carboxylic acid
CID 43441464
N-(2,6-dimethylphenyl)-5-[(3-methylphenoxy)methyl]furan-2-carboxamide
CID 19465597
3-[4-(3-methylphenoxy)butoxy]aniline
CID 39109349
2-[3-(3-methylphenoxy)propoxy]benzoic acid
CID 43214606

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-methylphenoxy)butylsulfinylmethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[4-(3-methylphenoxy)butylsulfinylmethyl]furan-2-carboxylic acid (CID 123122722) is 5-[4-(3-methylphenoxy)butylsulfinylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[4-(3-methylphenoxy)butylsulfinylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[4-(3-methylphenoxy)butylsulfinylmethyl]furan-2-carboxylic acid is Cc1cccc(OCCCCS(=O)Cc2ccc(C(=O)O)o2)c1.
What is the InChIKey of 5-[4-(3-methylphenoxy)butylsulfinylmethyl]furan-2-carboxylic acid?
The InChIKey is ZDOJYJIMKKNUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5S/c1-13-5-4-6-14(11-13)21-9-2-3-10-23(20)12-15-7-8-16(22-15)17(18)19/h4-8,11H,2-3,9-10,12H2,1H3,(H,18,19).
What are the key properties of 5-[4-(3-methylphenoxy)butylsulfinylmethyl]furan-2-carboxylic acid?
5-[4-(3-methylphenoxy)butylsulfinylmethyl]furan-2-carboxylic acid has a molecular weight of 336.41 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-methylphenoxy)butylsulfinylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 123122722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).