6-ethenylnaphthalen-2-ol;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;2-(trifluoromethyl)prop-2-enoic acid

C22H23F3O8S — CID 87508326

IUPAC6-ethenylnaphthalen-2-ol;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;2-(trifluoromethyl)prop-2-enoic acid
SMILESC=C(C(=O)O)C(F)(F)F.C=C(C)C(=O)OCCS(=O)(=O)O.C=Cc1ccc2cc(O)ccc2c1
InChIInChI=1S/C12H10O.C6H10O5S.C4H3F3O2/c1-2-9-3-4-11-8-12(13)6-5-10(11)7-9;1-5(2)6(7)11-3-4-12(8,9)10;1-2(3(8)9)4(5,6)7/h2-8,13H,1H2;1,3-4H2,2H3,(H,8,9,10);1H2,(H,8,9)
InChIKeyYZZMYGUUPIPVKR-UHFFFAOYSA-N
MW504.48 g/mol
LogP4.37
Rot. Bonds6

About 6-ethenylnaphthalen-2-ol;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;2-(trifluoromethyl)prop-2-enoic acid

6-ethenylnaphthalen-2-ol;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;2-(trifluoromethyl)prop-2-enoic acid (PubChem CID 87508326) has the molecular formula C22H23F3O8S and a molecular weight of 504.48 g/mol. Its IUPAC name is 6-ethenylnaphthalen-2-ol;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;2-(trifluoromethyl)prop-2-enoic acid.

Molecular Properties

Compound Name6-ethenylnaphthalen-2-ol;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;2-(trifluoromethyl)prop-2-enoic acid
PubChem CID87508326
Molecular FormulaC22H23F3O8S
Molecular Weight504.48 g/mol
Exact Mass504.11
IUPAC Name6-ethenylnaphthalen-2-ol;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;2-(trifluoromethyl)prop-2-enoic acid
SMILESC=C(C(=O)O)C(F)(F)F.C=C(C)C(=O)OCCS(=O)(=O)O.C=Cc1ccc2cc(O)ccc2c1
InChIInChI=1S/C12H10O.C6H10O5S.C4H3F3O2/c1-2-9-3-4-11-8-12(13)6-5-10(11)7-9;1-5(2)6(7)11-3-4-12(8,9)10;1-2(3(8)9)4(5,6)7/h2-8,13H,1H2;1,3-4H2,2H3,(H,8,9,10);1H2,(H,8,9)
InChIKeyYZZMYGUUPIPVKR-UHFFFAOYSA-N
XLogP4.37
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.48
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 6-ethenylnaphthalen-2-ol;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;2-(trifluoromethyl)prop-2-enoic acid?
The IUPAC name of 6-ethenylnaphthalen-2-ol;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;2-(trifluoromethyl)prop-2-enoic acid (CID 87508326) is 6-ethenylnaphthalen-2-ol;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;2-(trifluoromethyl)prop-2-enoic acid.
What is the SMILES notation for 6-ethenylnaphthalen-2-ol;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;2-(trifluoromethyl)prop-2-enoic acid?
The canonical SMILES for 6-ethenylnaphthalen-2-ol;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;2-(trifluoromethyl)prop-2-enoic acid is C=C(C(=O)O)C(F)(F)F.C=C(C)C(=O)OCCS(=O)(=O)O.C=Cc1ccc2cc(O)ccc2c1.
What is the InChIKey of 6-ethenylnaphthalen-2-ol;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;2-(trifluoromethyl)prop-2-enoic acid?
The InChIKey is YZZMYGUUPIPVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O.C6H10O5S.C4H3F3O2/c1-2-9-3-4-11-8-12(13)6-5-10(11)7-9;1-5(2)6(7)11-3-4-12(8,9)10;1-2(3(8)9)4(5,6)7/h2-8,13H,1H2;1,3-4H2,2H3,(H,8,9,10);1H2,(H,8,9).
What are the key properties of 6-ethenylnaphthalen-2-ol;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;2-(trifluoromethyl)prop-2-enoic acid?
6-ethenylnaphthalen-2-ol;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;2-(trifluoromethyl)prop-2-enoic acid has a molecular weight of 504.48 g/mol, XLogP of 4.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethenylnaphthalen-2-ol;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;2-(trifluoromethyl)prop-2-enoic acid is sourced from PubChem (CID 87508326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).