[(E)-prop-1-enyl] butane-1-sulfonate

C7H14O3S — CID 90961411

IUPAC[(E)-prop-1-enyl] butane-1-sulfonate
SMILESC/C=C/OS(=O)(=O)CCCC
InChIInChI=1S/C7H14O3S/c1-3-5-7-11(8,9)10-6-4-2/h4,6H,3,5,7H2,1-2H3/b6-4+
InChIKeyXZXZHADMOMQHBY-GQCTYLIASA-N
MW178.25 g/mol
LogP1.67
Rot. Bonds5

About [(E)-prop-1-enyl] butane-1-sulfonate

[(E)-prop-1-enyl] butane-1-sulfonate (PubChem CID 90961411) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is [(E)-prop-1-enyl] butane-1-sulfonate.

Molecular Properties

Compound Name[(E)-prop-1-enyl] butane-1-sulfonate
PubChem CID90961411
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name[(E)-prop-1-enyl] butane-1-sulfonate
SMILESC/C=C/OS(=O)(=O)CCCC
InChIInChI=1S/C7H14O3S/c1-3-5-7-11(8,9)10-6-4-2/h4,6H,3,5,7H2,1-2H3/b6-4+
InChIKeyXZXZHADMOMQHBY-GQCTYLIASA-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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

prop-1-enyl 2-cyanoethanesulfonate
CID 91501748
ethenyl hexadecane-1-sulfonate
CID 175557286
4-butylsulfonyloxybut-2-enyl butane-1-sulfonate
CID 134583948
propyl butane-1-sulfonate
CID 12843900
bis(prop-1-enyl) sulfate
CID 141083359
calcium;fluoro butane-1-sulfonate;hydride
CID 175424220
trifluoromethyl butane-1-sulfonate
CID 87163996
propylsulfonyl formate
CID 87151772
[ethyl(dimethyl)silyl] butane-1-sulfonate
CID 91419069
ethyl decane-1-sulfonate
CID 22672297
phosphanyl tetradecane-1-sulfonate
CID 139601424
lithium octane-1-sulfonoperoxoate
CID 158949826

Frequently Asked Questions

What is the IUPAC name of [(E)-prop-1-enyl] butane-1-sulfonate?
The IUPAC name of [(E)-prop-1-enyl] butane-1-sulfonate (CID 90961411) is [(E)-prop-1-enyl] butane-1-sulfonate.
What is the SMILES notation for [(E)-prop-1-enyl] butane-1-sulfonate?
The canonical SMILES for [(E)-prop-1-enyl] butane-1-sulfonate is C/C=C/OS(=O)(=O)CCCC.
What is the InChIKey of [(E)-prop-1-enyl] butane-1-sulfonate?
The InChIKey is XZXZHADMOMQHBY-GQCTYLIASA-N. The full InChI is InChI=1S/C7H14O3S/c1-3-5-7-11(8,9)10-6-4-2/h4,6H,3,5,7H2,1-2H3/b6-4+.
What are the key properties of [(E)-prop-1-enyl] butane-1-sulfonate?
[(E)-prop-1-enyl] butane-1-sulfonate 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 [(E)-prop-1-enyl] butane-1-sulfonate is sourced from PubChem (CID 90961411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).