IOJRTJPJZPQAEW-UHFFFAOYSA-M

Name: IOJRTJPJZPQAEW-UHFFFAOYSA-M — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₂H₁₁ClF₂NO₃S- — CID 152757182

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate

SMILESO=C([O-])N1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12

InChIInChI=1S/C12H12ClF2NO3S/c13-8-5-7-9(20-8)11(19-6-12(7,14)15)1-3-16(4-2-11)10(17)18/h5H,1-4,6H2,(H,17,18)/p-1

InChIKeyIOJRTJPJZPQAEW-UHFFFAOYSA-M

MW322.74 g/mol

LogP2.16

Rot. Bonds

About IOJRTJPJZPQAEW-UHFFFAOYSA-M

IOJRTJPJZPQAEW-UHFFFAOYSA-M (PubChem CID 152757182) has the molecular formula C₁₂H₁₁ClF₂NO₃S- and a molecular weight of 322.74 g/mol. Its IUPAC name is 2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Name	IOJRTJPJZPQAEW-UHFFFAOYSA-M
PubChem CID	152757182
Molecular Formula	C₁₂H₁₁ClF₂NO₃S-
Molecular Weight	322.74 g/mol
Exact Mass	322.01
IUPAC Name	2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
SMILES	O=C([O-])N1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12
InChI	InChI=1S/C12H12ClF2NO3S/c13-8-5-7-9(20-8)11(19-6-12(7,14)15)1-3-16(4-2-11)10(17)18/h5H,1-4,6H2,(H,17,18)/p-1
InChIKey	IOJRTJPJZPQAEW-UHFFFAOYSA-M
XLogP	2.16
TPSA	52.60 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds
Heavy Atoms	20
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	322.74
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of IOJRTJPJZPQAEW-UHFFFAOYSA-M?

The IUPAC name of IOJRTJPJZPQAEW-UHFFFAOYSA-M (CID 152757182) is 2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate.

What is the SMILES notation for IOJRTJPJZPQAEW-UHFFFAOYSA-M?

The canonical SMILES for IOJRTJPJZPQAEW-UHFFFAOYSA-M is O=C([O-])N1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.

What is the InChIKey of IOJRTJPJZPQAEW-UHFFFAOYSA-M?

The InChIKey is IOJRTJPJZPQAEW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12ClF2NO3S/c13-8-5-7-9(20-8)11(19-6-12(7,14)15)1-3-16(4-2-11)10(17)18/h5H,1-4,6H2,(H,17,18)/p-1.

What are the key properties of IOJRTJPJZPQAEW-UHFFFAOYSA-M?

IOJRTJPJZPQAEW-UHFFFAOYSA-M has a molecular weight of 322.74 g/mol, XLogP of 2.16, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for IOJRTJPJZPQAEW-UHFFFAOYSA-M is sourced from PubChem (CID 152757182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 152757182 — identifiers, structure, computed properties (public domain)

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