1-methylsulfonyl-2-propan-2-yloxycyclohepta-1,3,5-triene

C11H16O3S — CID 138703178

IUPAC1-methylsulfonyl-2-propan-2-yloxycyclohepta-1,3,5-triene
SMILESCC(C)OC1=C(S(C)(=O)=O)CC=CC=C1
InChIInChI=1S/C11H16O3S/c1-9(2)14-10-7-5-4-6-8-11(10)15(3,12)13/h4-7,9H,8H2,1-3H3
InChIKeyJORAXWIWMMWKQN-UHFFFAOYSA-N
MW228.31 g/mol
LogP2.18
Rot. Bonds3

About 1-methylsulfonyl-2-propan-2-yloxycyclohepta-1,3,5-triene

1-methylsulfonyl-2-propan-2-yloxycyclohepta-1,3,5-triene (PubChem CID 138703178) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is 1-methylsulfonyl-2-propan-2-yloxycyclohepta-1,3,5-triene.

Molecular Properties

Compound Name1-methylsulfonyl-2-propan-2-yloxycyclohepta-1,3,5-triene
PubChem CID138703178
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Name1-methylsulfonyl-2-propan-2-yloxycyclohepta-1,3,5-triene
SMILESCC(C)OC1=C(S(C)(=O)=O)CC=CC=C1
InChIInChI=1S/C11H16O3S/c1-9(2)14-10-7-5-4-6-8-11(10)15(3,12)13/h4-7,9H,8H2,1-3H3
InChIKeyJORAXWIWMMWKQN-UHFFFAOYSA-N
XLogP2.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-2-propan-2-yloxycyclohepta-1,3,5-triene?
The IUPAC name of 1-methylsulfonyl-2-propan-2-yloxycyclohepta-1,3,5-triene (CID 138703178) is 1-methylsulfonyl-2-propan-2-yloxycyclohepta-1,3,5-triene.
What is the SMILES notation for 1-methylsulfonyl-2-propan-2-yloxycyclohepta-1,3,5-triene?
The canonical SMILES for 1-methylsulfonyl-2-propan-2-yloxycyclohepta-1,3,5-triene is CC(C)OC1=C(S(C)(=O)=O)CC=CC=C1.
What is the InChIKey of 1-methylsulfonyl-2-propan-2-yloxycyclohepta-1,3,5-triene?
The InChIKey is JORAXWIWMMWKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S/c1-9(2)14-10-7-5-4-6-8-11(10)15(3,12)13/h4-7,9H,8H2,1-3H3.
What are the key properties of 1-methylsulfonyl-2-propan-2-yloxycyclohepta-1,3,5-triene?
1-methylsulfonyl-2-propan-2-yloxycyclohepta-1,3,5-triene has a molecular weight of 228.31 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-2-propan-2-yloxycyclohepta-1,3,5-triene is sourced from PubChem (CID 138703178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).