5-(4-methoxycyclohex-2-en-1-yl)sulfonyl-2-methylcyclohexa-1,3-diene

C14H20O3S — CID 163709406

IUPAC5-(4-methoxycyclohex-2-en-1-yl)sulfonyl-2-methylcyclohexa-1,3-diene
SMILESCOC1C=CC(S(=O)(=O)C2C=CC(C)=CC2)CC1
InChIInChI=1S/C14H20O3S/c1-11-3-7-13(8-4-11)18(15,16)14-9-5-12(17-2)6-10-14/h3-5,7,9,12-14H,6,8,10H2,1-2H3
InChIKeyKHVZWWBYHKTFLN-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.41
Rot. Bonds3

About 5-(4-methoxycyclohex-2-en-1-yl)sulfonyl-2-methylcyclohexa-1,3-diene

5-(4-methoxycyclohex-2-en-1-yl)sulfonyl-2-methylcyclohexa-1,3-diene (PubChem CID 163709406) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is 5-(4-methoxycyclohex-2-en-1-yl)sulfonyl-2-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(4-methoxycyclohex-2-en-1-yl)sulfonyl-2-methylcyclohexa-1,3-diene
PubChem CID163709406
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name5-(4-methoxycyclohex-2-en-1-yl)sulfonyl-2-methylcyclohexa-1,3-diene
SMILESCOC1C=CC(S(=O)(=O)C2C=CC(C)=CC2)CC1
InChIInChI=1S/C14H20O3S/c1-11-3-7-13(8-4-11)18(15,16)14-9-5-12(17-2)6-10-14/h3-5,7,9,12-14H,6,8,10H2,1-2H3
InChIKeyKHVZWWBYHKTFLN-UHFFFAOYSA-N
XLogP2.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.41
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-(4-methoxycyclohex-2-en-1-yl)sulfonyl-2-methylcyclohexa-1,3-diene?
The IUPAC name of 5-(4-methoxycyclohex-2-en-1-yl)sulfonyl-2-methylcyclohexa-1,3-diene (CID 163709406) is 5-(4-methoxycyclohex-2-en-1-yl)sulfonyl-2-methylcyclohexa-1,3-diene.
What is the SMILES notation for 5-(4-methoxycyclohex-2-en-1-yl)sulfonyl-2-methylcyclohexa-1,3-diene?
The canonical SMILES for 5-(4-methoxycyclohex-2-en-1-yl)sulfonyl-2-methylcyclohexa-1,3-diene is COC1C=CC(S(=O)(=O)C2C=CC(C)=CC2)CC1.
What is the InChIKey of 5-(4-methoxycyclohex-2-en-1-yl)sulfonyl-2-methylcyclohexa-1,3-diene?
The InChIKey is KHVZWWBYHKTFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-11-3-7-13(8-4-11)18(15,16)14-9-5-12(17-2)6-10-14/h3-5,7,9,12-14H,6,8,10H2,1-2H3.
What are the key properties of 5-(4-methoxycyclohex-2-en-1-yl)sulfonyl-2-methylcyclohexa-1,3-diene?
5-(4-methoxycyclohex-2-en-1-yl)sulfonyl-2-methylcyclohexa-1,3-diene has a molecular weight of 268.38 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxycyclohex-2-en-1-yl)sulfonyl-2-methylcyclohexa-1,3-diene is sourced from PubChem (CID 163709406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).