4-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonyloxane-4-carboxylic acid

C18H22F3NO5S2 — CID 18723202

IUPAC4-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonyloxane-4-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)N2CCC(Sc3ccc(C(F)(F)F)cc3)CC2)CCOCC1
InChIInChI=1S/C18H22F3NO5S2/c19-18(20,21)13-1-3-14(4-2-13)28-15-5-9-22(10-6-15)29(25,26)17(16(23)24)7-11-27-12-8-17/h1-4,15H,5-12H2,(H,23,24)
InChIKeyDSMKPVZTPWVMDV-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.23
Rot. Bonds5

About 4-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonyloxane-4-carboxylic acid

4-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonyloxane-4-carboxylic acid (PubChem CID 18723202) has the molecular formula C18H22F3NO5S2 and a molecular weight of 453.50 g/mol. Its IUPAC name is 4-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonyloxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonyloxane-4-carboxylic acid
PubChem CID18723202
Molecular FormulaC18H22F3NO5S2
Molecular Weight453.50 g/mol
Exact Mass453.09
IUPAC Name4-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonyloxane-4-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)N2CCC(Sc3ccc(C(F)(F)F)cc3)CC2)CCOCC1
InChIInChI=1S/C18H22F3NO5S2/c19-18(20,21)13-1-3-14(4-2-13)28-15-5-9-22(10-6-15)29(25,26)17(16(23)24)7-11-27-12-8-17/h1-4,15H,5-12H2,(H,23,24)
InChIKeyDSMKPVZTPWVMDV-UHFFFAOYSA-N
XLogP3.23
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonyloxane-4-carboxylic acid?
The IUPAC name of 4-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonyloxane-4-carboxylic acid (CID 18723202) is 4-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonyloxane-4-carboxylic acid.
What is the SMILES notation for 4-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonyloxane-4-carboxylic acid?
The canonical SMILES for 4-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonyloxane-4-carboxylic acid is O=C(O)C1(S(=O)(=O)N2CCC(Sc3ccc(C(F)(F)F)cc3)CC2)CCOCC1.
What is the InChIKey of 4-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonyloxane-4-carboxylic acid?
The InChIKey is DSMKPVZTPWVMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3NO5S2/c19-18(20,21)13-1-3-14(4-2-13)28-15-5-9-22(10-6-15)29(25,26)17(16(23)24)7-11-27-12-8-17/h1-4,15H,5-12H2,(H,23,24).
What are the key properties of 4-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonyloxane-4-carboxylic acid?
4-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonyloxane-4-carboxylic acid has a molecular weight of 453.50 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonyloxane-4-carboxylic acid is sourced from PubChem (CID 18723202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).