4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride

C20H20ClF4NO5S — CID 87958310

IUPAC4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CCNCC1
InChIInChI=1S/C20H19F4NO5S.ClH/c21-17(22)20(23,24)30-15-5-1-13(2-6-15)14-3-7-16(8-4-14)31(28,29)19(18(26)27)9-11-25-12-10-19;/h1-8,17,25H,9-12H2,(H,26,27);1H
InChIKeyHNSBFGLXGZTTKB-UHFFFAOYSA-N
MW497.89 g/mol
LogP3.99
Rot. Bonds7

About 4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride

4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride (PubChem CID 87958310) has the molecular formula C20H20ClF4NO5S and a molecular weight of 497.89 g/mol. Its IUPAC name is 4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride
PubChem CID87958310
Molecular FormulaC20H20ClF4NO5S
Molecular Weight497.89 g/mol
Exact Mass497.07
IUPAC Name4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CCNCC1
InChIInChI=1S/C20H19F4NO5S.ClH/c21-17(22)20(23,24)30-15-5-1-13(2-6-15)14-3-7-16(8-4-14)31(28,29)19(18(26)27)9-11-25-12-10-19;/h1-8,17,25H,9-12H2,(H,26,27);1H
InChIKeyHNSBFGLXGZTTKB-UHFFFAOYSA-N
XLogP3.99
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.89
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride?
The IUPAC name of 4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride (CID 87958310) is 4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride is Cl.O=C(O)C1(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CCNCC1.
What is the InChIKey of 4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride?
The InChIKey is HNSBFGLXGZTTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4NO5S.ClH/c21-17(22)20(23,24)30-15-5-1-13(2-6-15)14-3-7-16(8-4-14)31(28,29)19(18(26)27)9-11-25-12-10-19;/h1-8,17,25H,9-12H2,(H,26,27);1H.
What are the key properties of 4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride?
4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride has a molecular weight of 497.89 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 87958310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).