3-(4-phenoxyphenyl)sulfonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C19H18O6S — CID 18779861

IUPAC3-(4-phenoxyphenyl)sulfonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(O2)C1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C19H18O6S/c20-19(21)17-15-10-11-16(25-15)18(17)26(22,23)14-8-6-13(7-9-14)24-12-4-2-1-3-5-12/h1-9,15-18H,10-11H2,(H,20,21)
InChIKeyALRVJNLGCAMAAQ-UHFFFAOYSA-N
MW374.41 g/mol
LogP2.88
Rot. Bonds5

About 3-(4-phenoxyphenyl)sulfonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

3-(4-phenoxyphenyl)sulfonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 18779861) has the molecular formula C19H18O6S and a molecular weight of 374.41 g/mol. Its IUPAC name is 3-(4-phenoxyphenyl)sulfonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-phenoxyphenyl)sulfonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID18779861
Molecular FormulaC19H18O6S
Molecular Weight374.41 g/mol
Exact Mass374.08
IUPAC Name3-(4-phenoxyphenyl)sulfonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(O2)C1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C19H18O6S/c20-19(21)17-15-10-11-16(25-15)18(17)26(22,23)14-8-6-13(7-9-14)24-12-4-2-1-3-5-12/h1-9,15-18H,10-11H2,(H,20,21)
InChIKeyALRVJNLGCAMAAQ-UHFFFAOYSA-N
XLogP2.88
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-phenoxyphenyl)sulfonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-(4-phenoxyphenyl)sulfonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 18779861) is 3-(4-phenoxyphenyl)sulfonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(4-phenoxyphenyl)sulfonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-(4-phenoxyphenyl)sulfonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1C2CCC(O2)C1S(=O)(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 3-(4-phenoxyphenyl)sulfonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is ALRVJNLGCAMAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O6S/c20-19(21)17-15-10-11-16(25-15)18(17)26(22,23)14-8-6-13(7-9-14)24-12-4-2-1-3-5-12/h1-9,15-18H,10-11H2,(H,20,21).
What are the key properties of 3-(4-phenoxyphenyl)sulfonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
3-(4-phenoxyphenyl)sulfonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 374.41 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenoxyphenyl)sulfonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 18779861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).