3-[(3-methoxy-3-oxopropyl)sulfonylmethyl]furan-2-carboxylic acid

C10H12O7S — CID 43617863

IUPAC3-[(3-methoxy-3-oxopropyl)sulfonylmethyl]furan-2-carboxylic acid
SMILESCOC(=O)CCS(=O)(=O)Cc1ccoc1C(=O)O
InChIInChI=1S/C10H12O7S/c1-16-8(11)3-5-18(14,15)6-7-2-4-17-9(7)10(12)13/h2,4H,3,5-6H2,1H3,(H,12,13)
InChIKeyBFXBJGSNVJBVTE-UHFFFAOYSA-N
MW276.27 g/mol
LogP0.46
Rot. Bonds6

About 3-[(3-methoxy-3-oxopropyl)sulfonylmethyl]furan-2-carboxylic acid

3-[(3-methoxy-3-oxopropyl)sulfonylmethyl]furan-2-carboxylic acid (PubChem CID 43617863) has the molecular formula C10H12O7S and a molecular weight of 276.27 g/mol. Its IUPAC name is 3-[(3-methoxy-3-oxopropyl)sulfonylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-methoxy-3-oxopropyl)sulfonylmethyl]furan-2-carboxylic acid
PubChem CID43617863
Molecular FormulaC10H12O7S
Molecular Weight276.27 g/mol
Exact Mass276.03
IUPAC Name3-[(3-methoxy-3-oxopropyl)sulfonylmethyl]furan-2-carboxylic acid
SMILESCOC(=O)CCS(=O)(=O)Cc1ccoc1C(=O)O
InChIInChI=1S/C10H12O7S/c1-16-8(11)3-5-18(14,15)6-7-2-4-17-9(7)10(12)13/h2,4H,3,5-6H2,1H3,(H,12,13)
InChIKeyBFXBJGSNVJBVTE-UHFFFAOYSA-N
XLogP0.46
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxy-3-oxopropyl)sulfonylmethyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(3-methoxy-3-oxopropyl)sulfonylmethyl]furan-2-carboxylic acid (CID 43617863) is 3-[(3-methoxy-3-oxopropyl)sulfonylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(3-methoxy-3-oxopropyl)sulfonylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(3-methoxy-3-oxopropyl)sulfonylmethyl]furan-2-carboxylic acid is COC(=O)CCS(=O)(=O)Cc1ccoc1C(=O)O.
What is the InChIKey of 3-[(3-methoxy-3-oxopropyl)sulfonylmethyl]furan-2-carboxylic acid?
The InChIKey is BFXBJGSNVJBVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O7S/c1-16-8(11)3-5-18(14,15)6-7-2-4-17-9(7)10(12)13/h2,4H,3,5-6H2,1H3,(H,12,13).
What are the key properties of 3-[(3-methoxy-3-oxopropyl)sulfonylmethyl]furan-2-carboxylic acid?
3-[(3-methoxy-3-oxopropyl)sulfonylmethyl]furan-2-carboxylic acid has a molecular weight of 276.27 g/mol, XLogP of 0.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxy-3-oxopropyl)sulfonylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 43617863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).