3-(2-chloro-4-methylsulfonylbenzoyl)-4-thiophen-2-ylbicyclo[3.2.1]oct-3-en-2-one

C20H17ClO4S2 — CID 175842375

IUPAC3-(2-chloro-4-methylsulfonylbenzoyl)-4-thiophen-2-ylbicyclo[3.2.1]oct-3-en-2-one
SMILESCS(=O)(=O)c1ccc(C(=O)C2=C(c3cccs3)C3CCC(C3)C2=O)c(Cl)c1
InChIInChI=1S/C20H17ClO4S2/c1-27(24,25)13-6-7-14(15(21)10-13)20(23)18-17(16-3-2-8-26-16)11-4-5-12(9-11)19(18)22/h2-3,6-8,10-12H,4-5,9H2,1H3
InChIKeyFOEKANTVJIECRX-UHFFFAOYSA-N
MW420.94 g/mol
LogP4.44
Rot. Bonds4

About 3-(2-chloro-4-methylsulfonylbenzoyl)-4-thiophen-2-ylbicyclo[3.2.1]oct-3-en-2-one

3-(2-chloro-4-methylsulfonylbenzoyl)-4-thiophen-2-ylbicyclo[3.2.1]oct-3-en-2-one (PubChem CID 175842375) has the molecular formula C20H17ClO4S2 and a molecular weight of 420.94 g/mol. Its IUPAC name is 3-(2-chloro-4-methylsulfonylbenzoyl)-4-thiophen-2-ylbicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name3-(2-chloro-4-methylsulfonylbenzoyl)-4-thiophen-2-ylbicyclo[3.2.1]oct-3-en-2-one
PubChem CID175842375
Molecular FormulaC20H17ClO4S2
Molecular Weight420.94 g/mol
Exact Mass420.03
IUPAC Name3-(2-chloro-4-methylsulfonylbenzoyl)-4-thiophen-2-ylbicyclo[3.2.1]oct-3-en-2-one
SMILESCS(=O)(=O)c1ccc(C(=O)C2=C(c3cccs3)C3CCC(C3)C2=O)c(Cl)c1
InChIInChI=1S/C20H17ClO4S2/c1-27(24,25)13-6-7-14(15(21)10-13)20(23)18-17(16-3-2-8-26-16)11-4-5-12(9-11)19(18)22/h2-3,6-8,10-12H,4-5,9H2,1H3
InChIKeyFOEKANTVJIECRX-UHFFFAOYSA-N
XLogP4.44
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-but-3-en-2-ylsulfanyl-3-(2-chloro-4-methylsulfonylbenzoyl)bicyclo[3.2.1]oct-3-en-2-one
CID 139763677
(1S,5R)-3-(2-chloro-4-methylsulfonylbenzoyl)-4-(3-methylbut-3-enylsulfanyl)bicyclo[3.2.1]oct-3-en-2-one
CID 11015657
2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide;3-(2-chloro-4-methylsulfonylbenzoyl)-4-phenylsulfanylbicyclo[3.2.1]oct-3-en-2-one
CID 121485175
(2-chloro-4-methylsulfonylphenyl)-(2-methylphenyl)methanone
CID 174297294
2-(2-chloro-4-methylsulfonylbenzoyl)-5-hydroxycyclohexane-1,3-dione
CID 169451395
2-(3-methylsulfonylphenyl)thiophene
CID 141164326
(2-chloro-4-methylsulfonylphenyl)-(2-hydroxy-3,4-dimethoxyphenyl)methanone
CID 57016786
2-chloro-N-[3-[(4R)-4-iodocyclononyl]phenyl]-4-methylsulfonylbenzamide
CID 163452412
1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-4-methylpiperidine
CID 35295703
2-chloro-4-methylsulfonyl-N-(2-phenylacetyl)benzamide
CID 174982154
bis(2-methyl-4-methylsulfonylphenyl)methanone
CID 141299848
1-(2-chloro-5-methylsulfonylphenyl)sulfonylpyrrolidine
CID 35289014

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-methylsulfonylbenzoyl)-4-thiophen-2-ylbicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of 3-(2-chloro-4-methylsulfonylbenzoyl)-4-thiophen-2-ylbicyclo[3.2.1]oct-3-en-2-one (CID 175842375) is 3-(2-chloro-4-methylsulfonylbenzoyl)-4-thiophen-2-ylbicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for 3-(2-chloro-4-methylsulfonylbenzoyl)-4-thiophen-2-ylbicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for 3-(2-chloro-4-methylsulfonylbenzoyl)-4-thiophen-2-ylbicyclo[3.2.1]oct-3-en-2-one is CS(=O)(=O)c1ccc(C(=O)C2=C(c3cccs3)C3CCC(C3)C2=O)c(Cl)c1.
What is the InChIKey of 3-(2-chloro-4-methylsulfonylbenzoyl)-4-thiophen-2-ylbicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is FOEKANTVJIECRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO4S2/c1-27(24,25)13-6-7-14(15(21)10-13)20(23)18-17(16-3-2-8-26-16)11-4-5-12(9-11)19(18)22/h2-3,6-8,10-12H,4-5,9H2,1H3.
What are the key properties of 3-(2-chloro-4-methylsulfonylbenzoyl)-4-thiophen-2-ylbicyclo[3.2.1]oct-3-en-2-one?
3-(2-chloro-4-methylsulfonylbenzoyl)-4-thiophen-2-ylbicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 420.94 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-methylsulfonylbenzoyl)-4-thiophen-2-ylbicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 175842375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).