ethyl 4-propan-2-ylcyclohexa-2,4-diene-1-sulfonate

C11H18O3S — CID 135247047

IUPACethyl 4-propan-2-ylcyclohexa-2,4-diene-1-sulfonate
SMILESCCOS(=O)(=O)C1C=CC(C(C)C)=CC1
InChIInChI=1S/C11H18O3S/c1-4-14-15(12,13)11-7-5-10(6-8-11)9(2)3/h5-7,9,11H,4,8H2,1-3H3
InChIKeyOHEREQQGTJGFHN-UHFFFAOYSA-N
MW230.33 g/mol
LogP2.26
Rot. Bonds4

About ethyl 4-propan-2-ylcyclohexa-2,4-diene-1-sulfonate

ethyl 4-propan-2-ylcyclohexa-2,4-diene-1-sulfonate (PubChem CID 135247047) has the molecular formula C11H18O3S and a molecular weight of 230.33 g/mol. Its IUPAC name is ethyl 4-propan-2-ylcyclohexa-2,4-diene-1-sulfonate.

Molecular Properties

Compound Nameethyl 4-propan-2-ylcyclohexa-2,4-diene-1-sulfonate
PubChem CID135247047
Molecular FormulaC11H18O3S
Molecular Weight230.33 g/mol
Exact Mass230.10
IUPAC Nameethyl 4-propan-2-ylcyclohexa-2,4-diene-1-sulfonate
SMILESCCOS(=O)(=O)C1C=CC(C(C)C)=CC1
InChIInChI=1S/C11H18O3S/c1-4-14-15(12,13)11-7-5-10(6-8-11)9(2)3/h5-7,9,11H,4,8H2,1-3H3
InChIKeyOHEREQQGTJGFHN-UHFFFAOYSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-propan-2-ylcyclohexa-2,4-diene-1-sulfonate?
The IUPAC name of ethyl 4-propan-2-ylcyclohexa-2,4-diene-1-sulfonate (CID 135247047) is ethyl 4-propan-2-ylcyclohexa-2,4-diene-1-sulfonate.
What is the SMILES notation for ethyl 4-propan-2-ylcyclohexa-2,4-diene-1-sulfonate?
The canonical SMILES for ethyl 4-propan-2-ylcyclohexa-2,4-diene-1-sulfonate is CCOS(=O)(=O)C1C=CC(C(C)C)=CC1.
What is the InChIKey of ethyl 4-propan-2-ylcyclohexa-2,4-diene-1-sulfonate?
The InChIKey is OHEREQQGTJGFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3S/c1-4-14-15(12,13)11-7-5-10(6-8-11)9(2)3/h5-7,9,11H,4,8H2,1-3H3.
What are the key properties of ethyl 4-propan-2-ylcyclohexa-2,4-diene-1-sulfonate?
ethyl 4-propan-2-ylcyclohexa-2,4-diene-1-sulfonate has a molecular weight of 230.33 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-propan-2-ylcyclohexa-2,4-diene-1-sulfonate is sourced from PubChem (CID 135247047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).