prop-2-enyl cycloheptanesulfonate

C10H18O3S — CID 174828700

IUPACprop-2-enyl cycloheptanesulfonate
SMILESC=CCOS(=O)(=O)C1CCCCCC1
InChIInChI=1S/C10H18O3S/c1-2-9-13-14(11,12)10-7-5-3-4-6-8-10/h2,10H,1,3-9H2
InChIKeyMKVCTEFYYMJGBJ-UHFFFAOYSA-N
MW218.32 g/mol
LogP2.24
Rot. Bonds4

About prop-2-enyl cycloheptanesulfonate

prop-2-enyl cycloheptanesulfonate (PubChem CID 174828700) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is prop-2-enyl cycloheptanesulfonate.

Molecular Properties

Compound Nameprop-2-enyl cycloheptanesulfonate
PubChem CID174828700
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Nameprop-2-enyl cycloheptanesulfonate
SMILESC=CCOS(=O)(=O)C1CCCCCC1
InChIInChI=1S/C10H18O3S/c1-2-9-13-14(11,12)10-7-5-3-4-6-8-10/h2,10H,1,3-9H2
InChIKeyMKVCTEFYYMJGBJ-UHFFFAOYSA-N
XLogP2.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze prop-2-enyl cycloheptanesulfonate 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 prop-2-enyl cycloheptanesulfonate?
The IUPAC name of prop-2-enyl cycloheptanesulfonate (CID 174828700) is prop-2-enyl cycloheptanesulfonate.
What is the SMILES notation for prop-2-enyl cycloheptanesulfonate?
The canonical SMILES for prop-2-enyl cycloheptanesulfonate is C=CCOS(=O)(=O)C1CCCCCC1.
What is the InChIKey of prop-2-enyl cycloheptanesulfonate?
The InChIKey is MKVCTEFYYMJGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S/c1-2-9-13-14(11,12)10-7-5-3-4-6-8-10/h2,10H,1,3-9H2.
What are the key properties of prop-2-enyl cycloheptanesulfonate?
prop-2-enyl cycloheptanesulfonate has a molecular weight of 218.32 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl cycloheptanesulfonate is sourced from PubChem (CID 174828700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).