prop-1-enyl 2-cyanoethanesulfonate

C6H9NO3S — CID 91501748

IUPACprop-1-enyl 2-cyanoethanesulfonate
SMILESCC=COS(=O)(=O)CCC#N
InChIInChI=1S/C6H9NO3S/c1-2-5-10-11(8,9)6-3-4-7/h2,5H,3,6H2,1H3
InChIKeyOYDUMSVHAWWMKM-UHFFFAOYSA-N
MW175.21 g/mol
LogP0.78
Rot. Bonds4

About prop-1-enyl 2-cyanoethanesulfonate

prop-1-enyl 2-cyanoethanesulfonate (PubChem CID 91501748) has the molecular formula C6H9NO3S and a molecular weight of 175.21 g/mol. Its IUPAC name is prop-1-enyl 2-cyanoethanesulfonate.

Molecular Properties

Compound Nameprop-1-enyl 2-cyanoethanesulfonate
PubChem CID91501748
Molecular FormulaC6H9NO3S
Molecular Weight175.21 g/mol
Exact Mass175.03
IUPAC Nameprop-1-enyl 2-cyanoethanesulfonate
SMILESCC=COS(=O)(=O)CCC#N
InChIInChI=1S/C6H9NO3S/c1-2-5-10-11(8,9)6-3-4-7/h2,5H,3,6H2,1H3
InChIKeyOYDUMSVHAWWMKM-UHFFFAOYSA-N
XLogP0.78
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.21
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[(E)-prop-1-enyl] butane-1-sulfonate
CID 90961411
bis(prop-1-enyl) sulfate
CID 141083359
lithium 2-cyanoethanesulfonate
CID 155666009
sodium;hydride;sulfanyl 5-cyanopentane-1-sulfonate
CID 173462636
fluoro 4-cyanobutane-1-sulfonate
CID 174840313
propanenitrile;sulfanyl propane-1-sulfonate
CID 162242424
3-methylbutyl 2-(2-cyanoethylsulfonyl)propanoate
CID 82531705
sodium oxido-oxo-[(Z)-prop-1-enoxy]-sulfanylidene-λ6-sulfane
CID 175640044
4-(3-cyanopropylsulfonyl)butanenitrile
CID 118286129
3-(2-cyanoethyl-fluoro-methyl-λ4-sulfanyl)propanenitrile
CID 131971237
[(E)-prop-1-enyl] 4-aminobenzenesulfonate
CID 91805655
propylsulfonyl formate
CID 87151772

Frequently Asked Questions

What is the IUPAC name of prop-1-enyl 2-cyanoethanesulfonate?
The IUPAC name of prop-1-enyl 2-cyanoethanesulfonate (CID 91501748) is prop-1-enyl 2-cyanoethanesulfonate.
What is the SMILES notation for prop-1-enyl 2-cyanoethanesulfonate?
The canonical SMILES for prop-1-enyl 2-cyanoethanesulfonate is CC=COS(=O)(=O)CCC#N.
What is the InChIKey of prop-1-enyl 2-cyanoethanesulfonate?
The InChIKey is OYDUMSVHAWWMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3S/c1-2-5-10-11(8,9)6-3-4-7/h2,5H,3,6H2,1H3.
What are the key properties of prop-1-enyl 2-cyanoethanesulfonate?
prop-1-enyl 2-cyanoethanesulfonate has a molecular weight of 175.21 g/mol, XLogP of 0.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-enyl 2-cyanoethanesulfonate is sourced from PubChem (CID 91501748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).