hept-5-ynyl ethenesulfonate

C9H14O3S — CID 87856396

IUPAChept-5-ynyl ethenesulfonate
SMILESC=CS(=O)(=O)OCCCCC#CC
InChIInChI=1S/C9H14O3S/c1-3-5-6-7-8-9-12-13(10,11)4-2/h4H,2,6-9H2,1H3
InChIKeyRESFSFHLVFPDQO-UHFFFAOYSA-N
MW202.27 g/mol
LogP1.67
Rot. Bonds6

About hept-5-ynyl ethenesulfonate

hept-5-ynyl ethenesulfonate (PubChem CID 87856396) has the molecular formula C9H14O3S and a molecular weight of 202.27 g/mol. Its IUPAC name is hept-5-ynyl ethenesulfonate.

Molecular Properties

Compound Namehept-5-ynyl ethenesulfonate
PubChem CID87856396
Molecular FormulaC9H14O3S
Molecular Weight202.27 g/mol
Exact Mass202.07
IUPAC Namehept-5-ynyl ethenesulfonate
SMILESC=CS(=O)(=O)OCCCCC#CC
InChIInChI=1S/C9H14O3S/c1-3-5-6-7-8-9-12-13(10,11)4-2/h4H,2,6-9H2,1H3
InChIKeyRESFSFHLVFPDQO-UHFFFAOYSA-N
XLogP1.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hept-5-ynyl ethenesulfonate?
The IUPAC name of hept-5-ynyl ethenesulfonate (CID 87856396) is hept-5-ynyl ethenesulfonate.
What is the SMILES notation for hept-5-ynyl ethenesulfonate?
The canonical SMILES for hept-5-ynyl ethenesulfonate is C=CS(=O)(=O)OCCCCC#CC.
What is the InChIKey of hept-5-ynyl ethenesulfonate?
The InChIKey is RESFSFHLVFPDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3S/c1-3-5-6-7-8-9-12-13(10,11)4-2/h4H,2,6-9H2,1H3.
What are the key properties of hept-5-ynyl ethenesulfonate?
hept-5-ynyl ethenesulfonate has a molecular weight of 202.27 g/mol, XLogP of 1.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hept-5-ynyl ethenesulfonate is sourced from PubChem (CID 87856396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).