5-(1-carboxypropylsulfonylmethyl)furan-2-carboxylic acid

C10H12O7S — CID 82180688

IUPAC5-(1-carboxypropylsulfonylmethyl)furan-2-carboxylic acid
SMILESCCC(C(=O)O)S(=O)(=O)Cc1ccc(C(=O)O)o1
InChIInChI=1S/C10H12O7S/c1-2-8(10(13)14)18(15,16)5-6-3-4-7(17-6)9(11)12/h3-4,8H,2,5H2,1H3,(H,11,12)(H,13,14)
InChIKeyIFVJUMDMYWGPDQ-UHFFFAOYSA-N
MW276.27 g/mol
LogP0.76
Rot. Bonds6

About 5-(1-carboxypropylsulfonylmethyl)furan-2-carboxylic acid

5-(1-carboxypropylsulfonylmethyl)furan-2-carboxylic acid (PubChem CID 82180688) has the molecular formula C10H12O7S and a molecular weight of 276.27 g/mol. Its IUPAC name is 5-(1-carboxypropylsulfonylmethyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(1-carboxypropylsulfonylmethyl)furan-2-carboxylic acid
PubChem CID82180688
Molecular FormulaC10H12O7S
Molecular Weight276.27 g/mol
Exact Mass276.03
IUPAC Name5-(1-carboxypropylsulfonylmethyl)furan-2-carboxylic acid
SMILESCCC(C(=O)O)S(=O)(=O)Cc1ccc(C(=O)O)o1
InChIInChI=1S/C10H12O7S/c1-2-8(10(13)14)18(15,16)5-6-3-4-7(17-6)9(11)12/h3-4,8H,2,5H2,1H3,(H,11,12)(H,13,14)
InChIKeyIFVJUMDMYWGPDQ-UHFFFAOYSA-N
XLogP0.76
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2-ethylphenyl)methyl]furan-2-carboxylic acid
CID 21387582
5-[(5-carboxyfuran-2-yl)methylsulfinylmethyl]furan-2-carboxylic acid
CID 123122768
5-(ethoxymethyl)furan-2-carboxylic acid
CID 4682007
5-(1,1,1-trifluoropropan-2-yloxymethyl)furan-2-carboxylic acid
CID 66275403
5-(4-carboxybutylsulfonylmethyl)furan-2-carboxylic acid
CID 82182720
5-(fluoromethyl)furan-2-carboxylic acid
CID 18507676
5-[(2-bromophenyl)sulfonylmethyl]furan-2-carboxylic acid
CID 43345210
5-(2-aminobutylsulfanylmethyl)furan-2-carboxylic acid
CID 66230278
5-(thiophen-2-ylsulfonylmethyl)furan-2-carboxylic acid
CID 28942591
5-hexylfuran-2-carboxylic acid
CID 86015959
5-pentadecylfuran-2-carboxylic acid
CID 177129672
5-(2-carboxypropanoyloxymethyl)furan-2-carboxylic acid
CID 165389443

Frequently Asked Questions

What is the IUPAC name of 5-(1-carboxypropylsulfonylmethyl)furan-2-carboxylic acid?
The IUPAC name of 5-(1-carboxypropylsulfonylmethyl)furan-2-carboxylic acid (CID 82180688) is 5-(1-carboxypropylsulfonylmethyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(1-carboxypropylsulfonylmethyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(1-carboxypropylsulfonylmethyl)furan-2-carboxylic acid is CCC(C(=O)O)S(=O)(=O)Cc1ccc(C(=O)O)o1.
What is the InChIKey of 5-(1-carboxypropylsulfonylmethyl)furan-2-carboxylic acid?
The InChIKey is IFVJUMDMYWGPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O7S/c1-2-8(10(13)14)18(15,16)5-6-3-4-7(17-6)9(11)12/h3-4,8H,2,5H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 5-(1-carboxypropylsulfonylmethyl)furan-2-carboxylic acid?
5-(1-carboxypropylsulfonylmethyl)furan-2-carboxylic acid has a molecular weight of 276.27 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-carboxypropylsulfonylmethyl)furan-2-carboxylic acid is sourced from PubChem (CID 82180688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).