dicyclohexen-1-yl sulfate

C12H18O4S — CID 88848052

IUPACdicyclohexen-1-yl sulfate
SMILESO=S(=O)(OC1=CCCCC1)OC1=CCCCC1
InChIInChI=1S/C12H18O4S/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h7,9H,1-6,8,10H2
InChIKeyGEAWGNALFKPUKD-UHFFFAOYSA-N
MW258.34 g/mol
LogP3.18
Rot. Bonds4

About dicyclohexen-1-yl sulfate

dicyclohexen-1-yl sulfate (PubChem CID 88848052) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is dicyclohexen-1-yl sulfate.

Molecular Properties

Compound Namedicyclohexen-1-yl sulfate
PubChem CID88848052
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Namedicyclohexen-1-yl sulfate
SMILESO=S(=O)(OC1=CCCCC1)OC1=CCCCC1
InChIInChI=1S/C12H18O4S/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h7,9H,1-6,8,10H2
InChIKeyGEAWGNALFKPUKD-UHFFFAOYSA-N
XLogP3.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze dicyclohexen-1-yl sulfate 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 dicyclohexen-1-yl sulfate?
The IUPAC name of dicyclohexen-1-yl sulfate (CID 88848052) is dicyclohexen-1-yl sulfate.
What is the SMILES notation for dicyclohexen-1-yl sulfate?
The canonical SMILES for dicyclohexen-1-yl sulfate is O=S(=O)(OC1=CCCCC1)OC1=CCCCC1.
What is the InChIKey of dicyclohexen-1-yl sulfate?
The InChIKey is GEAWGNALFKPUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h7,9H,1-6,8,10H2.
What are the key properties of dicyclohexen-1-yl sulfate?
dicyclohexen-1-yl sulfate has a molecular weight of 258.34 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexen-1-yl sulfate is sourced from PubChem (CID 88848052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).