5-methoxy-2-prop-2-enylsulfonylcyclohexa-1,3-diene

C10H14O3S — CID 129214823

IUPAC5-methoxy-2-prop-2-enylsulfonylcyclohexa-1,3-diene
SMILESC=CCS(=O)(=O)C1=CCC(OC)C=C1
InChIInChI=1S/C10H14O3S/c1-3-8-14(11,12)10-6-4-9(13-2)5-7-10/h3-4,6-7,9H,1,5,8H2,2H3
InChIKeyOEUKBCPZUIRUNR-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.45
Rot. Bonds4

About 5-methoxy-2-prop-2-enylsulfonylcyclohexa-1,3-diene

5-methoxy-2-prop-2-enylsulfonylcyclohexa-1,3-diene (PubChem CID 129214823) has the molecular formula C10H14O3S and a molecular weight of 214.29 g/mol. Its IUPAC name is 5-methoxy-2-prop-2-enylsulfonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-methoxy-2-prop-2-enylsulfonylcyclohexa-1,3-diene
PubChem CID129214823
Molecular FormulaC10H14O3S
Molecular Weight214.29 g/mol
Exact Mass214.07
IUPAC Name5-methoxy-2-prop-2-enylsulfonylcyclohexa-1,3-diene
SMILESC=CCS(=O)(=O)C1=CCC(OC)C=C1
InChIInChI=1S/C10H14O3S/c1-3-8-14(11,12)10-6-4-9(13-2)5-7-10/h3-4,6-7,9H,1,5,8H2,2H3
InChIKeyOEUKBCPZUIRUNR-UHFFFAOYSA-N
XLogP1.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-prop-2-enylsulfonylcyclohexa-1,3-diene?
The IUPAC name of 5-methoxy-2-prop-2-enylsulfonylcyclohexa-1,3-diene (CID 129214823) is 5-methoxy-2-prop-2-enylsulfonylcyclohexa-1,3-diene.
What is the SMILES notation for 5-methoxy-2-prop-2-enylsulfonylcyclohexa-1,3-diene?
The canonical SMILES for 5-methoxy-2-prop-2-enylsulfonylcyclohexa-1,3-diene is C=CCS(=O)(=O)C1=CCC(OC)C=C1.
What is the InChIKey of 5-methoxy-2-prop-2-enylsulfonylcyclohexa-1,3-diene?
The InChIKey is OEUKBCPZUIRUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S/c1-3-8-14(11,12)10-6-4-9(13-2)5-7-10/h3-4,6-7,9H,1,5,8H2,2H3.
What are the key properties of 5-methoxy-2-prop-2-enylsulfonylcyclohexa-1,3-diene?
5-methoxy-2-prop-2-enylsulfonylcyclohexa-1,3-diene has a molecular weight of 214.29 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-prop-2-enylsulfonylcyclohexa-1,3-diene is sourced from PubChem (CID 129214823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).