5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfonyl)furan-2-carboxylic acid

C14H18O6S — CID 102898142

IUPAC5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfonyl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(S(=O)(=O)CC2CCC3(CCCC3)O2)o1
InChIInChI=1S/C14H18O6S/c15-13(16)11-3-4-12(19-11)21(17,18)9-10-5-8-14(20-10)6-1-2-7-14/h3-4,10H,1-2,5-9H2,(H,15,16)
InChIKeyUZZLUKNVMDYAOT-UHFFFAOYSA-N
MW314.36 g/mol
LogP2.24
Rot. Bonds4

About 5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfonyl)furan-2-carboxylic acid

5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfonyl)furan-2-carboxylic acid (PubChem CID 102898142) has the molecular formula C14H18O6S and a molecular weight of 314.36 g/mol. Its IUPAC name is 5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfonyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfonyl)furan-2-carboxylic acid
PubChem CID102898142
Molecular FormulaC14H18O6S
Molecular Weight314.36 g/mol
Exact Mass314.08
IUPAC Name5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfonyl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(S(=O)(=O)CC2CCC3(CCCC3)O2)o1
InChIInChI=1S/C14H18O6S/c15-13(16)11-3-4-12(19-11)21(17,18)9-10-5-8-14(20-10)6-1-2-7-14/h3-4,10H,1-2,5-9H2,(H,15,16)
InChIKeyUZZLUKNVMDYAOT-UHFFFAOYSA-N
XLogP2.24
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfonyl)furan-2-carboxylic acid?
The IUPAC name of 5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfonyl)furan-2-carboxylic acid (CID 102898142) is 5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfonyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfonyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfonyl)furan-2-carboxylic acid is O=C(O)c1ccc(S(=O)(=O)CC2CCC3(CCCC3)O2)o1.
What is the InChIKey of 5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfonyl)furan-2-carboxylic acid?
The InChIKey is UZZLUKNVMDYAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6S/c15-13(16)11-3-4-12(19-11)21(17,18)9-10-5-8-14(20-10)6-1-2-7-14/h3-4,10H,1-2,5-9H2,(H,15,16).
What are the key properties of 5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfonyl)furan-2-carboxylic acid?
5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfonyl)furan-2-carboxylic acid has a molecular weight of 314.36 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfonyl)furan-2-carboxylic acid is sourced from PubChem (CID 102898142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).