(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2,3,4,5,6-pentafluorophenyl)methanone

C14H11F5O3S — CID 171949743

IUPAC(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2,3,4,5,6-pentafluorophenyl)methanone
SMILESO=C(c1c(F)c(F)c(F)c(F)c1F)C1CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C14H11F5O3S/c15-9-8(10(16)12(18)13(19)11(9)17)14(20)5-3-6-1-2-7(4-5)23(6,21)22/h5-7H,1-4H2
InChIKeyWEGPWBGXVKCZGX-UHFFFAOYSA-N
MW354.30 g/mol
LogP2.92
Rot. Bonds2

About (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2,3,4,5,6-pentafluorophenyl)methanone

(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2,3,4,5,6-pentafluorophenyl)methanone (PubChem CID 171949743) has the molecular formula C14H11F5O3S and a molecular weight of 354.30 g/mol. Its IUPAC name is (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2,3,4,5,6-pentafluorophenyl)methanone.

Molecular Properties

Compound Name(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2,3,4,5,6-pentafluorophenyl)methanone
PubChem CID171949743
Molecular FormulaC14H11F5O3S
Molecular Weight354.30 g/mol
Exact Mass354.03
IUPAC Name(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2,3,4,5,6-pentafluorophenyl)methanone
SMILESO=C(c1c(F)c(F)c(F)c(F)c1F)C1CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C14H11F5O3S/c15-9-8(10(16)12(18)13(19)11(9)17)14(20)5-3-6-1-2-7(4-5)23(6,21)22/h5-7H,1-4H2
InChIKeyWEGPWBGXVKCZGX-UHFFFAOYSA-N
XLogP2.92
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.30
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(6-fluoro-2-pyridinyl)methanone
CID 171950536
(2,6-diethyl-4-methylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171949693
(2,4-difluoro-5-methylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171947652
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(1-methylpyrazol-3-yl)methanone
CID 171937559
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[3-fluoro-2-(trifluoromethyl)phenyl]methanone
CID 171949468
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2-methylnaphthalen-1-yl)methanone
CID 171949043
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(5-fluoro-2-pyridinyl)methanone
CID 171950495
3-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octane-3-carbonyl)-4-fluorobenzonitrile
CID 171946742
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-fluoro-3-methoxyphenyl)methanone
CID 171947261
(4-tert-butylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171941245
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-phenylphenyl)methanone
CID 171943279
3-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)-2-fluorobenzonitrile
CID 171946776

Frequently Asked Questions

What is the IUPAC name of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2,3,4,5,6-pentafluorophenyl)methanone?
The IUPAC name of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2,3,4,5,6-pentafluorophenyl)methanone (CID 171949743) is (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2,3,4,5,6-pentafluorophenyl)methanone.
What is the SMILES notation for (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2,3,4,5,6-pentafluorophenyl)methanone?
The canonical SMILES for (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2,3,4,5,6-pentafluorophenyl)methanone is O=C(c1c(F)c(F)c(F)c(F)c1F)C1CC2CCC(C1)S2(=O)=O.
What is the InChIKey of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2,3,4,5,6-pentafluorophenyl)methanone?
The InChIKey is WEGPWBGXVKCZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F5O3S/c15-9-8(10(16)12(18)13(19)11(9)17)14(20)5-3-6-1-2-7(4-5)23(6,21)22/h5-7H,1-4H2.
What are the key properties of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2,3,4,5,6-pentafluorophenyl)methanone?
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2,3,4,5,6-pentafluorophenyl)methanone has a molecular weight of 354.30 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2,3,4,5,6-pentafluorophenyl)methanone is sourced from PubChem (CID 171949743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).