(5Z)-5-(benzenesulfonylmethylidene)-2,2-dimethyl-7-oxabicyclo[4.1.0]heptane

C15H18O3S — CID 134932908

IUPAC(5Z)-5-(benzenesulfonylmethylidene)-2,2-dimethyl-7-oxabicyclo[4.1.0]heptane
SMILESCC1(C)CC/C(=C/S(=O)(=O)c2ccccc2)C2OC21
InChIInChI=1S/C15H18O3S/c1-15(2)9-8-11(13-14(15)18-13)10-19(16,17)12-6-4-3-5-7-12/h3-7,10,13-14H,8-9H2,1-2H3/b11-10-
InChIKeyMYZPQPXIGSOADR-KHPPLWFESA-N
MW278.37 g/mol
LogP2.93
Rot. Bonds2

About (5Z)-5-(benzenesulfonylmethylidene)-2,2-dimethyl-7-oxabicyclo[4.1.0]heptane

(5Z)-5-(benzenesulfonylmethylidene)-2,2-dimethyl-7-oxabicyclo[4.1.0]heptane (PubChem CID 134932908) has the molecular formula C15H18O3S and a molecular weight of 278.37 g/mol. Its IUPAC name is (5Z)-5-(benzenesulfonylmethylidene)-2,2-dimethyl-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(5Z)-5-(benzenesulfonylmethylidene)-2,2-dimethyl-7-oxabicyclo[4.1.0]heptane
PubChem CID134932908
Molecular FormulaC15H18O3S
Molecular Weight278.37 g/mol
Exact Mass278.10
IUPAC Name(5Z)-5-(benzenesulfonylmethylidene)-2,2-dimethyl-7-oxabicyclo[4.1.0]heptane
SMILESCC1(C)CC/C(=C/S(=O)(=O)c2ccccc2)C2OC21
InChIInChI=1S/C15H18O3S/c1-15(2)9-8-11(13-14(15)18-13)10-19(16,17)12-6-4-3-5-7-12/h3-7,10,13-14H,8-9H2,1-2H3/b11-10-
InChIKeyMYZPQPXIGSOADR-KHPPLWFESA-N
XLogP2.93
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(benzenesulfonylmethylidene)-2,2-dimethyl-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of (5Z)-5-(benzenesulfonylmethylidene)-2,2-dimethyl-7-oxabicyclo[4.1.0]heptane (CID 134932908) is (5Z)-5-(benzenesulfonylmethylidene)-2,2-dimethyl-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for (5Z)-5-(benzenesulfonylmethylidene)-2,2-dimethyl-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for (5Z)-5-(benzenesulfonylmethylidene)-2,2-dimethyl-7-oxabicyclo[4.1.0]heptane is CC1(C)CC/C(=C/S(=O)(=O)c2ccccc2)C2OC21.
What is the InChIKey of (5Z)-5-(benzenesulfonylmethylidene)-2,2-dimethyl-7-oxabicyclo[4.1.0]heptane?
The InChIKey is MYZPQPXIGSOADR-KHPPLWFESA-N. The full InChI is InChI=1S/C15H18O3S/c1-15(2)9-8-11(13-14(15)18-13)10-19(16,17)12-6-4-3-5-7-12/h3-7,10,13-14H,8-9H2,1-2H3/b11-10-.
What are the key properties of (5Z)-5-(benzenesulfonylmethylidene)-2,2-dimethyl-7-oxabicyclo[4.1.0]heptane?
(5Z)-5-(benzenesulfonylmethylidene)-2,2-dimethyl-7-oxabicyclo[4.1.0]heptane has a molecular weight of 278.37 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(benzenesulfonylmethylidene)-2,2-dimethyl-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 134932908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).