hex-1-enyl methanesulfonate

C7H14O3S — CID 74392434

IUPAChex-1-enyl methanesulfonate
SMILESCCCCC=COS(C)(=O)=O
InChIInChI=1S/C7H14O3S/c1-3-4-5-6-7-10-11(2,8)9/h6-7H,3-5H2,1-2H3
InChIKeyDHSDONQAZDKVGL-UHFFFAOYSA-N
MW178.25 g/mol
LogP1.67
Rot. Bonds5

About hex-1-enyl methanesulfonate

hex-1-enyl methanesulfonate (PubChem CID 74392434) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is hex-1-enyl methanesulfonate.

Molecular Properties

Compound Namehex-1-enyl methanesulfonate
PubChem CID74392434
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Namehex-1-enyl methanesulfonate
SMILESCCCCC=COS(C)(=O)=O
InChIInChI=1S/C7H14O3S/c1-3-4-5-6-7-10-11(2,8)9/h6-7H,3-5H2,1-2H3
InChIKeyDHSDONQAZDKVGL-UHFFFAOYSA-N
XLogP1.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze hex-1-enyl methanesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

pent-1-enyl methanesulfonate
CID 86627662
sodium [(E)-hex-1-enyl] sulfate
CID 101286764
bis[(E)-hept-1-enyl] sulfate
CID 101286727
calcium bis([(E)-heptadec-1-enyl] sulfate)
CID 101286801
calcium bis([(E)-tetradec-1-enyl] sulfate)
CID 101286792
sodium [(E)-octadec-1-enyl] sulfate
CID 23682132
3-aminoprop-1-enyl methanesulfonate
CID 173361651
1-ethoxyhex-1-ene
CID 53422434
dec-4-enyl methanesulfonate
CID 123139134
tris[(E)-hex-1-enyl] phosphate
CID 141190497
icos-11-enyl methanesulfonate
CID 123465441
[(Z)-icos-11-enyl] methanesulfonate
CID 86699632

Frequently Asked Questions

What is the IUPAC name of hex-1-enyl methanesulfonate?
The IUPAC name of hex-1-enyl methanesulfonate (CID 74392434) is hex-1-enyl methanesulfonate.
What is the SMILES notation for hex-1-enyl methanesulfonate?
The canonical SMILES for hex-1-enyl methanesulfonate is CCCCC=COS(C)(=O)=O.
What is the InChIKey of hex-1-enyl methanesulfonate?
The InChIKey is DHSDONQAZDKVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-3-4-5-6-7-10-11(2,8)9/h6-7H,3-5H2,1-2H3.
What are the key properties of hex-1-enyl methanesulfonate?
hex-1-enyl methanesulfonate has a molecular weight of 178.25 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hex-1-enyl methanesulfonate is sourced from PubChem (CID 74392434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).