5-[(3-methoxyphenyl)sulfinylmethyl]-3-methylfuran-2-carboxylic acid

C14H14O5S — CID 61301771

IUPAC5-[(3-methoxyphenyl)sulfinylmethyl]-3-methylfuran-2-carboxylic acid
SMILESCOc1cccc(S(=O)Cc2cc(C)c(C(=O)O)o2)c1
InChIInChI=1S/C14H14O5S/c1-9-6-11(19-13(9)14(15)16)8-20(17)12-5-3-4-10(7-12)18-2/h3-7H,8H2,1-2H3,(H,15,16)
InChIKeyUJGGNHHUBOQWRW-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.60
Rot. Bonds5

About 5-[(3-methoxyphenyl)sulfinylmethyl]-3-methylfuran-2-carboxylic acid

5-[(3-methoxyphenyl)sulfinylmethyl]-3-methylfuran-2-carboxylic acid (PubChem CID 61301771) has the molecular formula C14H14O5S and a molecular weight of 294.33 g/mol. Its IUPAC name is 5-[(3-methoxyphenyl)sulfinylmethyl]-3-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-methoxyphenyl)sulfinylmethyl]-3-methylfuran-2-carboxylic acid
PubChem CID61301771
Molecular FormulaC14H14O5S
Molecular Weight294.33 g/mol
Exact Mass294.06
IUPAC Name5-[(3-methoxyphenyl)sulfinylmethyl]-3-methylfuran-2-carboxylic acid
SMILESCOc1cccc(S(=O)Cc2cc(C)c(C(=O)O)o2)c1
InChIInChI=1S/C14H14O5S/c1-9-6-11(19-13(9)14(15)16)8-20(17)12-5-3-4-10(7-12)18-2/h3-7H,8H2,1-2H3,(H,15,16)
InChIKeyUJGGNHHUBOQWRW-UHFFFAOYSA-N
XLogP2.60
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(3-methoxyphenyl)methylamino]methyl]-3-methylfuran-2-carboxylic acid
CID 103239896
3-methyl-5-(thiophen-2-ylsulfinylmethyl)furan-2-carboxylic acid
CID 61303150
4-[(3-methoxyphenyl)sulfinylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80727831
4-(3-methoxyphenyl)sulfinylbutanoic acid
CID 61304341
1-(3-methoxyphenyl)sulfinylbutan-2-one
CID 64640851
3-methyl-5-(3-methylbutan-2-ylsulfinylmethyl)furan-2-carboxylic acid
CID 107753241
[4-[(3-methoxyphenyl)sulfinylmethyl]-3-methylphenyl]methanamine
CID 114486186
5-[(3,4-dichlorophenoxy)methyl]-3-methylfuran-2-carboxylic acid
CID 43620839
5-[(3-chlorophenyl)sulfinylmethyl]-N-[(3-methoxyphenyl)methyl]furan-2-carboxamide
CID 22554498
5-[[(S)-(4-methoxyphenyl)sulfinyl]methyl]furan-2-carboxylic acid
CID 51550617
5-[(hydroxyamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103282683
2-acetamido-3-(3-methoxyphenyl)sulfinylpropanoic acid
CID 64583525

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxyphenyl)sulfinylmethyl]-3-methylfuran-2-carboxylic acid?
The IUPAC name of 5-[(3-methoxyphenyl)sulfinylmethyl]-3-methylfuran-2-carboxylic acid (CID 61301771) is 5-[(3-methoxyphenyl)sulfinylmethyl]-3-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[(3-methoxyphenyl)sulfinylmethyl]-3-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-[(3-methoxyphenyl)sulfinylmethyl]-3-methylfuran-2-carboxylic acid is COc1cccc(S(=O)Cc2cc(C)c(C(=O)O)o2)c1.
What is the InChIKey of 5-[(3-methoxyphenyl)sulfinylmethyl]-3-methylfuran-2-carboxylic acid?
The InChIKey is UJGGNHHUBOQWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5S/c1-9-6-11(19-13(9)14(15)16)8-20(17)12-5-3-4-10(7-12)18-2/h3-7H,8H2,1-2H3,(H,15,16).
What are the key properties of 5-[(3-methoxyphenyl)sulfinylmethyl]-3-methylfuran-2-carboxylic acid?
5-[(3-methoxyphenyl)sulfinylmethyl]-3-methylfuran-2-carboxylic acid has a molecular weight of 294.33 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxyphenyl)sulfinylmethyl]-3-methylfuran-2-carboxylic acid is sourced from PubChem (CID 61301771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).