1-phenylpropyl prop-2-enoate;sulfuric acid

C12H16O6S — CID 174783209

IUPAC1-phenylpropyl prop-2-enoate;sulfuric acid
SMILESC=CC(=O)OC(CC)c1ccccc1.O=S(=O)(O)O
InChIInChI=1S/C12H14O2.H2O4S/c1-3-11(14-12(13)4-2)10-8-6-5-7-9-10;1-5(2,3)4/h4-9,11H,2-3H2,1H3;(H2,1,2,3,4)
InChIKeyJHMGCJNYOMGNLH-UHFFFAOYSA-N
MW288.32 g/mol
LogP2.21
Rot. Bonds4

About 1-phenylpropyl prop-2-enoate;sulfuric acid

1-phenylpropyl prop-2-enoate;sulfuric acid (PubChem CID 174783209) has the molecular formula C12H16O6S and a molecular weight of 288.32 g/mol. Its IUPAC name is 1-phenylpropyl prop-2-enoate;sulfuric acid.

Molecular Properties

Compound Name1-phenylpropyl prop-2-enoate;sulfuric acid
PubChem CID174783209
Molecular FormulaC12H16O6S
Molecular Weight288.32 g/mol
Exact Mass288.07
IUPAC Name1-phenylpropyl prop-2-enoate;sulfuric acid
SMILESC=CC(=O)OC(CC)c1ccccc1.O=S(=O)(O)O
InChIInChI=1S/C12H14O2.H2O4S/c1-3-11(14-12(13)4-2)10-8-6-5-7-9-10;1-5(2,3)4/h4-9,11H,2-3H2,1H3;(H2,1,2,3,4)
InChIKeyJHMGCJNYOMGNLH-UHFFFAOYSA-N
XLogP2.21
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-phenylbut-3-enyl] prop-2-enoate
CID 11195026
1-phenylpropyl (E)-but-2-enoate
CID 22706710
(2-ethenoxy-1-phenylethyl) prop-2-enoate
CID 150761582
1-phenylethyl prop-2-enoate
CID 175321764
1-(furan-2-yl)propyl prop-2-enoate
CID 140979889
1-O-(2-methylpropyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
CID 91721891
1-phenylpropyl 2-phenylpropanoate
CID 174489936
1-phenylpropyl 2-hydroxyacetate
CID 174847309
1-O-(2,2-dichloroethyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
CID 91714980
1-phenylpropyl 2-phenylacetate
CID 59360641
chloromethane;ethyl-dimethyl-[phenyl(prop-2-enoyloxy)methyl]azanium
CID 158829603
1-O-(2-ethylhexyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
CID 91701340

Frequently Asked Questions

What is the IUPAC name of 1-phenylpropyl prop-2-enoate;sulfuric acid?
The IUPAC name of 1-phenylpropyl prop-2-enoate;sulfuric acid (CID 174783209) is 1-phenylpropyl prop-2-enoate;sulfuric acid.
What is the SMILES notation for 1-phenylpropyl prop-2-enoate;sulfuric acid?
The canonical SMILES for 1-phenylpropyl prop-2-enoate;sulfuric acid is C=CC(=O)OC(CC)c1ccccc1.O=S(=O)(O)O.
What is the InChIKey of 1-phenylpropyl prop-2-enoate;sulfuric acid?
The InChIKey is JHMGCJNYOMGNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2.H2O4S/c1-3-11(14-12(13)4-2)10-8-6-5-7-9-10;1-5(2,3)4/h4-9,11H,2-3H2,1H3;(H2,1,2,3,4).
What are the key properties of 1-phenylpropyl prop-2-enoate;sulfuric acid?
1-phenylpropyl prop-2-enoate;sulfuric acid has a molecular weight of 288.32 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpropyl prop-2-enoate;sulfuric acid is sourced from PubChem (CID 174783209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).