4-methylbenzenesulfonic acid;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

C21H28O7S — CID 91666488

IUPAC4-methylbenzenesulfonic acid;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C(OCC1CCC2OC2C1)C1CCC2OC2C1
InChIInChI=1S/C14H20O4.C7H8O3S/c15-14(9-2-4-11-13(6-9)18-11)16-7-8-1-3-10-12(5-8)17-10;1-6-2-4-7(5-3-6)11(8,9)10/h8-13H,1-7H2;2-5H,1H3,(H,8,9,10)
InChIKeyMFNFBUZPPOYJOH-UHFFFAOYSA-N
MW424.52 g/mol
LogP2.91
Rot. Bonds4

About 4-methylbenzenesulfonic acid;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

4-methylbenzenesulfonic acid;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 91666488) has the molecular formula C21H28O7S and a molecular weight of 424.52 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID91666488
Molecular FormulaC21H28O7S
Molecular Weight424.52 g/mol
Exact Mass424.16
IUPAC Name4-methylbenzenesulfonic acid;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C(OCC1CCC2OC2C1)C1CCC2OC2C1
InChIInChI=1S/C14H20O4.C7H8O3S/c15-14(9-2-4-11-13(6-9)18-11)16-7-8-1-3-10-12(5-8)17-10;1-6-2-4-7(5-3-6)11(8,9)10/h8-13H,1-7H2;2-5H,1H3,(H,8,9,10)
InChIKeyMFNFBUZPPOYJOH-UHFFFAOYSA-N
XLogP2.91
TPSA105.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of 4-methylbenzenesulfonic acid;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 91666488) is 4-methylbenzenesulfonic acid;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for 4-methylbenzenesulfonic acid;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for 4-methylbenzenesulfonic acid;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is Cc1ccc(S(=O)(=O)O)cc1.O=C(OCC1CCC2OC2C1)C1CCC2OC2C1.
What is the InChIKey of 4-methylbenzenesulfonic acid;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is MFNFBUZPPOYJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4.C7H8O3S/c15-14(9-2-4-11-13(6-9)18-11)16-7-8-1-3-10-12(5-8)17-10;1-6-2-4-7(5-3-6)11(8,9)10/h8-13H,1-7H2;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
4-methylbenzenesulfonic acid;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 424.52 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 91666488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).