5-(1,3-benzodioxol-5-ylmethylsulfanyl)furan-2-carboxylic acid

C13H10O5S — CID 63942980

IUPAC5-(1,3-benzodioxol-5-ylmethylsulfanyl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(SCc2ccc3c(c2)OCO3)o1
InChIInChI=1S/C13H10O5S/c14-13(15)10-3-4-12(18-10)19-6-8-1-2-9-11(5-8)17-7-16-9/h1-5H,6-7H2,(H,14,15)
InChIKeyJOKFXKLQPMJLBN-UHFFFAOYSA-N
MW278.28 g/mol
LogP3.00
Rot. Bonds4

About 5-(1,3-benzodioxol-5-ylmethylsulfanyl)furan-2-carboxylic acid

5-(1,3-benzodioxol-5-ylmethylsulfanyl)furan-2-carboxylic acid (PubChem CID 63942980) has the molecular formula C13H10O5S and a molecular weight of 278.28 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethylsulfanyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethylsulfanyl)furan-2-carboxylic acid
PubChem CID63942980
Molecular FormulaC13H10O5S
Molecular Weight278.28 g/mol
Exact Mass278.02
IUPAC Name5-(1,3-benzodioxol-5-ylmethylsulfanyl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(SCc2ccc3c(c2)OCO3)o1
InChIInChI=1S/C13H10O5S/c14-13(15)10-3-4-12(18-10)19-6-8-1-2-9-11(5-8)17-7-16-9/h1-5H,6-7H2,(H,14,15)
InChIKeyJOKFXKLQPMJLBN-UHFFFAOYSA-N
XLogP3.00
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzodioxol-5-ylmethylsulfanyl)pyridine-4-carboxylic acid
CID 61300128
5-[2-(1,3-benzodioxol-5-yl)-1-cyanoethyl]furan-2-carboxylic acid
CID 82140698
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
5-(nitrosomethyl)-1,3-benzodioxole
CID 54405067
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
3-(1,3-benzodioxol-5-yl)-2-sulfanylidenepropanoic acid
CID 601441
2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]acetic acid
CID 82291803
1-(1,3-benzodioxol-5-yl)-3-phenylphosphanylpropan-2-one
CID 158526920
[1-amino-2-(1,3-benzodioxol-5-yl)ethylidene]azanium
CID 6346816
4-[(1,3-benzodioxol-5-ylamino)methyl]-5-methylfuran-2-carboxylic acid
CID 103235066
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride
CID 17221250
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 4807041

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethylsulfanyl)furan-2-carboxylic acid?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethylsulfanyl)furan-2-carboxylic acid (CID 63942980) is 5-(1,3-benzodioxol-5-ylmethylsulfanyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethylsulfanyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethylsulfanyl)furan-2-carboxylic acid is O=C(O)c1ccc(SCc2ccc3c(c2)OCO3)o1.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethylsulfanyl)furan-2-carboxylic acid?
The InChIKey is JOKFXKLQPMJLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O5S/c14-13(15)10-3-4-12(18-10)19-6-8-1-2-9-11(5-8)17-7-16-9/h1-5H,6-7H2,(H,14,15).
What are the key properties of 5-(1,3-benzodioxol-5-ylmethylsulfanyl)furan-2-carboxylic acid?
5-(1,3-benzodioxol-5-ylmethylsulfanyl)furan-2-carboxylic acid has a molecular weight of 278.28 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethylsulfanyl)furan-2-carboxylic acid is sourced from PubChem (CID 63942980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).