3-[4-(4-ethenylbenzoyl)piperazin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

C16H16F6N2O6S2 — CID 58364141

IUPAC3-[4-(4-ethenylbenzoyl)piperazin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESC=Cc1ccc(C(=O)N2CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)CC2)cc1
InChIInChI=1S/C16H16F6N2O6S2/c1-2-11-3-5-12(6-4-11)13(25)23-7-9-24(10-8-23)31(26,27)15(19,20)14(17,18)16(21,22)32(28,29)30/h2-6H,1,7-10H2,(H,28,29,30)
InChIKeyJHBUZDQDMSNARB-UHFFFAOYSA-N
MW510.43 g/mol
LogP2.13
Rot. Bonds7

About 3-[4-(4-ethenylbenzoyl)piperazin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

3-[4-(4-ethenylbenzoyl)piperazin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (PubChem CID 58364141) has the molecular formula C16H16F6N2O6S2 and a molecular weight of 510.43 g/mol. Its IUPAC name is 3-[4-(4-ethenylbenzoyl)piperazin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-(4-ethenylbenzoyl)piperazin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
PubChem CID58364141
Molecular FormulaC16H16F6N2O6S2
Molecular Weight510.43 g/mol
Exact Mass510.04
IUPAC Name3-[4-(4-ethenylbenzoyl)piperazin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESC=Cc1ccc(C(=O)N2CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)CC2)cc1
InChIInChI=1S/C16H16F6N2O6S2/c1-2-11-3-5-12(6-4-11)13(25)23-7-9-24(10-8-23)31(26,27)15(19,20)14(17,18)16(21,22)32(28,29)30/h2-6H,1,7-10H2,(H,28,29,30)
InChIKeyJHBUZDQDMSNARB-UHFFFAOYSA-N
XLogP2.13
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.43
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-ethenylphenyl)sulfonylpiperazin-1-yl]-(4-pyridin-4-ylphenyl)methanone
CID 22628068
1-[4-(4-ethenylbenzoyl)piperazin-1-yl]propan-1-one
CID 20722123
3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 87431538
(E)-3-(4-bromophenyl)-1-[4-(4-ethenylbenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 122434932
4-(4-fluorobenzoyl)piperazine-1-sulfonamide
CID 60734135
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 18169368
(4-fluorophenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26181722
3-[4-[1-(4-ethenylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 88543031
4-ethenylbenzoic acid;silver
CID 58108047
(4-piperidin-1-ylsulfonylphenyl)-(4-prop-2-enylpiperazin-1-yl)methanone
CID 113072709
3-[3-(4-ethenylphenoxy)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 58364017
2-cyclopentyl-1-[4-[4-(trifluoromethylsulfonyl)benzoyl]piperazin-1-yl]ethanone
CID 55566577

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-ethenylbenzoyl)piperazin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The IUPAC name of 3-[4-(4-ethenylbenzoyl)piperazin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (CID 58364141) is 3-[4-(4-ethenylbenzoyl)piperazin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-[4-(4-ethenylbenzoyl)piperazin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The canonical SMILES for 3-[4-(4-ethenylbenzoyl)piperazin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is C=Cc1ccc(C(=O)N2CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)CC2)cc1.
What is the InChIKey of 3-[4-(4-ethenylbenzoyl)piperazin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The InChIKey is JHBUZDQDMSNARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F6N2O6S2/c1-2-11-3-5-12(6-4-11)13(25)23-7-9-24(10-8-23)31(26,27)15(19,20)14(17,18)16(21,22)32(28,29)30/h2-6H,1,7-10H2,(H,28,29,30).
What are the key properties of 3-[4-(4-ethenylbenzoyl)piperazin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
3-[4-(4-ethenylbenzoyl)piperazin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid has a molecular weight of 510.43 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-ethenylbenzoyl)piperazin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is sourced from PubChem (CID 58364141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).