azane;propyl 3-oxohex-4-ene-1-sulfonate

C9H19NO4S — CID 174948042

IUPACazane;propyl 3-oxohex-4-ene-1-sulfonate
SMILESCC=CC(=O)CCS(=O)(=O)OCCC.N
InChIInChI=1S/C9H16O4S.H3N/c1-3-5-9(10)6-8-14(11,12)13-7-4-2;/h3,5H,4,6-8H2,1-2H3;1H3
InChIKeyQHOXLFGUWAPWAR-UHFFFAOYSA-N
MW237.32 g/mol
LogP1.44
Rot. Bonds7

About azane;propyl 3-oxohex-4-ene-1-sulfonate

azane;propyl 3-oxohex-4-ene-1-sulfonate (PubChem CID 174948042) has the molecular formula C9H19NO4S and a molecular weight of 237.32 g/mol. Its IUPAC name is azane;propyl 3-oxohex-4-ene-1-sulfonate.

Molecular Properties

Compound Nameazane;propyl 3-oxohex-4-ene-1-sulfonate
PubChem CID174948042
Molecular FormulaC9H19NO4S
Molecular Weight237.32 g/mol
Exact Mass237.10
IUPAC Nameazane;propyl 3-oxohex-4-ene-1-sulfonate
SMILESCC=CC(=O)CCS(=O)(=O)OCCC.N
InChIInChI=1S/C9H16O4S.H3N/c1-3-5-9(10)6-8-14(11,12)13-7-4-2;/h3,5H,4,6-8H2,1-2H3;1H3
InChIKeyQHOXLFGUWAPWAR-UHFFFAOYSA-N
XLogP1.44
TPSA95.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

propyl butane-1-sulfonate
CID 12843900
propyl 2-aminoethanesulfonate
CID 54028272
(E)-7-methylsulfonylhept-2-en-4-one
CID 103453236
tridec-2-en-4-one
CID 3025768
(E)-undec-2-en-4-one
CID 11550066
undec-2-en-4-one
CID 54475106
calcium;ethylsulfonyl but-2-enoate;hydride
CID 174803261
ethyl 3-oxohexane-1-sulfonate
CID 102166878
(E)-4-oxohept-5-enoic acid
CID 58441679
ethoxysulfonyl but-2-enoate
CID 91549287
(4Z,6E)-5-chloroocta-4,6-dien-3-one
CID 15719472
propyl hydrogen sulfate;sulfane;urea
CID 174898459

Frequently Asked Questions

What is the IUPAC name of azane;propyl 3-oxohex-4-ene-1-sulfonate?
The IUPAC name of azane;propyl 3-oxohex-4-ene-1-sulfonate (CID 174948042) is azane;propyl 3-oxohex-4-ene-1-sulfonate.
What is the SMILES notation for azane;propyl 3-oxohex-4-ene-1-sulfonate?
The canonical SMILES for azane;propyl 3-oxohex-4-ene-1-sulfonate is CC=CC(=O)CCS(=O)(=O)OCCC.N.
What is the InChIKey of azane;propyl 3-oxohex-4-ene-1-sulfonate?
The InChIKey is QHOXLFGUWAPWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S.H3N/c1-3-5-9(10)6-8-14(11,12)13-7-4-2;/h3,5H,4,6-8H2,1-2H3;1H3.
What are the key properties of azane;propyl 3-oxohex-4-ene-1-sulfonate?
azane;propyl 3-oxohex-4-ene-1-sulfonate has a molecular weight of 237.32 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;propyl 3-oxohex-4-ene-1-sulfonate is sourced from PubChem (CID 174948042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).