5-methyl-4-[(3-methylsulfonylphenoxy)methyl]furan-2-carboxylic acid

C14H14O6S — CID 62273090

IUPAC5-methyl-4-[(3-methylsulfonylphenoxy)methyl]furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1COc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C14H14O6S/c1-9-10(6-13(20-9)14(15)16)8-19-11-4-3-5-12(7-11)21(2,17)18/h3-7H,8H2,1-2H3,(H,15,16)
InChIKeyMSWJKQUUJVSEPO-UHFFFAOYSA-N
MW310.33 g/mol
LogP2.27
Rot. Bonds5

About 5-methyl-4-[(3-methylsulfonylphenoxy)methyl]furan-2-carboxylic acid

5-methyl-4-[(3-methylsulfonylphenoxy)methyl]furan-2-carboxylic acid (PubChem CID 62273090) has the molecular formula C14H14O6S and a molecular weight of 310.33 g/mol. Its IUPAC name is 5-methyl-4-[(3-methylsulfonylphenoxy)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[(3-methylsulfonylphenoxy)methyl]furan-2-carboxylic acid
PubChem CID62273090
Molecular FormulaC14H14O6S
Molecular Weight310.33 g/mol
Exact Mass310.05
IUPAC Name5-methyl-4-[(3-methylsulfonylphenoxy)methyl]furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1COc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C14H14O6S/c1-9-10(6-13(20-9)14(15)16)8-19-11-4-3-5-12(7-11)21(2,17)18/h3-7H,8H2,1-2H3,(H,15,16)
InChIKeyMSWJKQUUJVSEPO-UHFFFAOYSA-N
XLogP2.27
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'furan_acid_A(4)', 'substructure': 'N/A'}

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Related Compounds

5-methyl-4-[(4-phenoxyphenoxy)methyl]furan-2-carboxylic acid
CID 22685896
4-[(2,6-dimethylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 22685434
5-methyl-4-[[3-[3-(trifluoromethyl)phenyl]phenoxy]methyl]furan-2-carboxylic acid
CID 18444604
4-[(4-carbamoylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 62273259
5-methyl-4-(2-phenoxyethoxymethyl)furan-2-carboxylic acid
CID 62274131
4-[(4-bromo-3-fluorophenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 65203374
4-[(3-ethylphenoxy)methyl]-5-methylfuran-2-carbohydrazide
CID 63576037
4-[(3-methoxy-4-phenylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 68919722
4-[(2-iodophenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 62275317
N-(benzenesulfonyl)-4-[[4-[4-(difluoromethoxy)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxamide;4-[[4-[4-(difluoromethoxy)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid
CID 159041040
N-methyl-1-[5-[(3-methylsulfonylphenoxy)methyl]furan-2-yl]methanamine
CID 62484331
N-methyl-1-[2-[(3-methylsulfonylphenoxy)methyl]phenyl]methanamine
CID 62486836

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(3-methylsulfonylphenoxy)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[(3-methylsulfonylphenoxy)methyl]furan-2-carboxylic acid (CID 62273090) is 5-methyl-4-[(3-methylsulfonylphenoxy)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[(3-methylsulfonylphenoxy)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[(3-methylsulfonylphenoxy)methyl]furan-2-carboxylic acid is Cc1oc(C(=O)O)cc1COc1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 5-methyl-4-[(3-methylsulfonylphenoxy)methyl]furan-2-carboxylic acid?
The InChIKey is MSWJKQUUJVSEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O6S/c1-9-10(6-13(20-9)14(15)16)8-19-11-4-3-5-12(7-11)21(2,17)18/h3-7H,8H2,1-2H3,(H,15,16).
What are the key properties of 5-methyl-4-[(3-methylsulfonylphenoxy)methyl]furan-2-carboxylic acid?
5-methyl-4-[(3-methylsulfonylphenoxy)methyl]furan-2-carboxylic acid has a molecular weight of 310.33 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(3-methylsulfonylphenoxy)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 62273090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).