11,11-dioxo-9-(trifluoromethyl)-5H-benzo[b][1,4]benzothiazepin-6-one

C14H8F3NO3S — CID 19969435

IUPAC11,11-dioxo-9-(trifluoromethyl)-5H-benzo[b][1,4]benzothiazepin-6-one
SMILESO=C1Nc2ccccc2S(=O)(=O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C14H8F3NO3S/c15-14(16,17)8-5-6-9-12(7-8)22(20,21)11-4-2-1-3-10(11)18-13(9)19/h1-7H,(H,18,19)
InChIKeyPBKDWKQZDYOFOP-UHFFFAOYSA-N
MW327.28 g/mol
LogP3.10
Rot. Bonds

About 11,11-dioxo-9-(trifluoromethyl)-5H-benzo[b][1,4]benzothiazepin-6-one

11,11-dioxo-9-(trifluoromethyl)-5H-benzo[b][1,4]benzothiazepin-6-one (PubChem CID 19969435) has the molecular formula C14H8F3NO3S and a molecular weight of 327.28 g/mol. Its IUPAC name is 11,11-dioxo-9-(trifluoromethyl)-5H-benzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name11,11-dioxo-9-(trifluoromethyl)-5H-benzo[b][1,4]benzothiazepin-6-one
PubChem CID19969435
Molecular FormulaC14H8F3NO3S
Molecular Weight327.28 g/mol
Exact Mass327.02
IUPAC Name11,11-dioxo-9-(trifluoromethyl)-5H-benzo[b][1,4]benzothiazepin-6-one
SMILESO=C1Nc2ccccc2S(=O)(=O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C14H8F3NO3S/c15-14(16,17)8-5-6-9-12(7-8)22(20,21)11-4-2-1-3-10(11)18-13(9)19/h1-7H,(H,18,19)
InChIKeyPBKDWKQZDYOFOP-UHFFFAOYSA-N
XLogP3.10
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11,11-dioxo-9-(trifluoromethyl)-5H-benzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 11,11-dioxo-9-(trifluoromethyl)-5H-benzo[b][1,4]benzothiazepin-6-one (CID 19969435) is 11,11-dioxo-9-(trifluoromethyl)-5H-benzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 11,11-dioxo-9-(trifluoromethyl)-5H-benzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 11,11-dioxo-9-(trifluoromethyl)-5H-benzo[b][1,4]benzothiazepin-6-one is O=C1Nc2ccccc2S(=O)(=O)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 11,11-dioxo-9-(trifluoromethyl)-5H-benzo[b][1,4]benzothiazepin-6-one?
The InChIKey is PBKDWKQZDYOFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3NO3S/c15-14(16,17)8-5-6-9-12(7-8)22(20,21)11-4-2-1-3-10(11)18-13(9)19/h1-7H,(H,18,19).
What are the key properties of 11,11-dioxo-9-(trifluoromethyl)-5H-benzo[b][1,4]benzothiazepin-6-one?
11,11-dioxo-9-(trifluoromethyl)-5H-benzo[b][1,4]benzothiazepin-6-one has a molecular weight of 327.28 g/mol, XLogP of 3.10, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-dioxo-9-(trifluoromethyl)-5H-benzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 19969435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).