[2-(3-ethenylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-butoxybenzenesulfonate

C21H20F6O4S — CID 18625065

IUPAC[2-(3-ethenylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-butoxybenzenesulfonate
SMILESC=Cc1cccc(C(OS(=O)(=O)c2ccc(OCCCC)cc2)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C21H20F6O4S/c1-3-5-13-30-17-9-11-18(12-10-17)32(28,29)31-19(20(22,23)24,21(25,26)27)16-8-6-7-15(4-2)14-16/h4,6-12,14H,2-3,5,13H2,1H3
InChIKeyGDUSFPAHGHLAJV-UHFFFAOYSA-N
MW482.44 g/mol
LogP6.23
Rot. Bonds9

About [2-(3-ethenylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-butoxybenzenesulfonate

[2-(3-ethenylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-butoxybenzenesulfonate (PubChem CID 18625065) has the molecular formula C21H20F6O4S and a molecular weight of 482.44 g/mol. Its IUPAC name is [2-(3-ethenylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-butoxybenzenesulfonate.

Molecular Properties

Compound Name[2-(3-ethenylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-butoxybenzenesulfonate
PubChem CID18625065
Molecular FormulaC21H20F6O4S
Molecular Weight482.44 g/mol
Exact Mass482.10
IUPAC Name[2-(3-ethenylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-butoxybenzenesulfonate
SMILESC=Cc1cccc(C(OS(=O)(=O)c2ccc(OCCCC)cc2)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C21H20F6O4S/c1-3-5-13-30-17-9-11-18(12-10-17)32(28,29)31-19(20(22,23)24,21(25,26)27)16-8-6-7-15(4-2)14-16/h4,6-12,14H,2-3,5,13H2,1H3
InChIKeyGDUSFPAHGHLAJV-UHFFFAOYSA-N
XLogP6.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.44
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3-ethenylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-butoxybenzenesulfonate?
The IUPAC name of [2-(3-ethenylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-butoxybenzenesulfonate (CID 18625065) is [2-(3-ethenylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-butoxybenzenesulfonate.
What is the SMILES notation for [2-(3-ethenylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-butoxybenzenesulfonate?
The canonical SMILES for [2-(3-ethenylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-butoxybenzenesulfonate is C=Cc1cccc(C(OS(=O)(=O)c2ccc(OCCCC)cc2)(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of [2-(3-ethenylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-butoxybenzenesulfonate?
The InChIKey is GDUSFPAHGHLAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F6O4S/c1-3-5-13-30-17-9-11-18(12-10-17)32(28,29)31-19(20(22,23)24,21(25,26)27)16-8-6-7-15(4-2)14-16/h4,6-12,14H,2-3,5,13H2,1H3.
What are the key properties of [2-(3-ethenylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-butoxybenzenesulfonate?
[2-(3-ethenylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-butoxybenzenesulfonate has a molecular weight of 482.44 g/mol, XLogP of 6.23, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-ethenylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-butoxybenzenesulfonate is sourced from PubChem (CID 18625065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).