[(1R)-1-ethylcyclohexa-2,4-dien-1-yl] methanesulfonate

C9H14O3S — CID 175581803

IUPAC[(1R)-1-ethylcyclohexa-2,4-dien-1-yl] methanesulfonate
SMILESCC[C@]1(OS(C)(=O)=O)C=CC=CC1
InChIInChI=1S/C9H14O3S/c1-3-9(12-13(2,10)11)7-5-4-6-8-9/h4-7H,3,8H2,1-2H3/t9-/m0/s1
InChIKeyJOLUKCOBNVHWGU-VIFPVBQESA-N
MW202.28 g/mol
LogP1.63
Rot. Bonds3

About [(1R)-1-ethylcyclohexa-2,4-dien-1-yl] methanesulfonate

[(1R)-1-ethylcyclohexa-2,4-dien-1-yl] methanesulfonate (PubChem CID 175581803) has the molecular formula C9H14O3S and a molecular weight of 202.28 g/mol. Its IUPAC name is [(1R)-1-ethylcyclohexa-2,4-dien-1-yl] methanesulfonate.

Molecular Properties

Compound Name[(1R)-1-ethylcyclohexa-2,4-dien-1-yl] methanesulfonate
PubChem CID175581803
Molecular FormulaC9H14O3S
Molecular Weight202.28 g/mol
Exact Mass202.07
IUPAC Name[(1R)-1-ethylcyclohexa-2,4-dien-1-yl] methanesulfonate
SMILESCC[C@]1(OS(C)(=O)=O)C=CC=CC1
InChIInChI=1S/C9H14O3S/c1-3-9(12-13(2,10)11)7-5-4-6-8-9/h4-7H,3,8H2,1-2H3/t9-/m0/s1
InChIKeyJOLUKCOBNVHWGU-VIFPVBQESA-N
XLogP1.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R)-1-ethylcyclohexa-2,4-dien-1-yl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-ethylcyclohexa-2,4-dien-1-yl] methanesulfonate?
The IUPAC name of [(1R)-1-ethylcyclohexa-2,4-dien-1-yl] methanesulfonate (CID 175581803) is [(1R)-1-ethylcyclohexa-2,4-dien-1-yl] methanesulfonate.
What is the SMILES notation for [(1R)-1-ethylcyclohexa-2,4-dien-1-yl] methanesulfonate?
The canonical SMILES for [(1R)-1-ethylcyclohexa-2,4-dien-1-yl] methanesulfonate is CC[C@]1(OS(C)(=O)=O)C=CC=CC1.
What is the InChIKey of [(1R)-1-ethylcyclohexa-2,4-dien-1-yl] methanesulfonate?
The InChIKey is JOLUKCOBNVHWGU-VIFPVBQESA-N. The full InChI is InChI=1S/C9H14O3S/c1-3-9(12-13(2,10)11)7-5-4-6-8-9/h4-7H,3,8H2,1-2H3/t9-/m0/s1.
What are the key properties of [(1R)-1-ethylcyclohexa-2,4-dien-1-yl] methanesulfonate?
[(1R)-1-ethylcyclohexa-2,4-dien-1-yl] methanesulfonate has a molecular weight of 202.28 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-ethylcyclohexa-2,4-dien-1-yl] methanesulfonate is sourced from PubChem (CID 175581803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).