5-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]furan-2-carboxylic acid

C13H18O6S — CID 123122682

IUPAC5-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]furan-2-carboxylic acid
SMILESCCC(C)OC(=O)C(C)S(=O)Cc1ccc(C(=O)O)o1
InChIInChI=1S/C13H18O6S/c1-4-8(2)18-13(16)9(3)20(17)7-10-5-6-11(19-10)12(14)15/h5-6,8-9H,4,7H2,1-3H3,(H,14,15)
InChIKeyMJTSWWRNGAECBH-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.96
Rot. Bonds7

About 5-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]furan-2-carboxylic acid

5-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]furan-2-carboxylic acid (PubChem CID 123122682) has the molecular formula C13H18O6S and a molecular weight of 302.35 g/mol. Its IUPAC name is 5-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]furan-2-carboxylic acid
PubChem CID123122682
Molecular FormulaC13H18O6S
Molecular Weight302.35 g/mol
Exact Mass302.08
IUPAC Name5-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]furan-2-carboxylic acid
SMILESCCC(C)OC(=O)C(C)S(=O)Cc1ccc(C(=O)O)o1
InChIInChI=1S/C13H18O6S/c1-4-8(2)18-13(16)9(3)20(17)7-10-5-6-11(19-10)12(14)15/h5-6,8-9H,4,7H2,1-3H3,(H,14,15)
InChIKeyMJTSWWRNGAECBH-UHFFFAOYSA-N
XLogP1.96
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]furan-2-carboxylic acid (CID 123122682) is 5-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]furan-2-carboxylic acid is CCC(C)OC(=O)C(C)S(=O)Cc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]furan-2-carboxylic acid?
The InChIKey is MJTSWWRNGAECBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6S/c1-4-8(2)18-13(16)9(3)20(17)7-10-5-6-11(19-10)12(14)15/h5-6,8-9H,4,7H2,1-3H3,(H,14,15).
What are the key properties of 5-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]furan-2-carboxylic acid?
5-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]furan-2-carboxylic acid has a molecular weight of 302.35 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 123122682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).