(1S,5R)-3-(2-chloro-4-methylsulfonylbenzoyl)-4-phenylsulfanylbicyclo[3.2.1]oct-3-en-2-one

C22H19ClO4S2 — CID 23634402

IUPAC(1S,5R)-3-(2-chloro-4-methylsulfonylbenzoyl)-4-phenylsulfanylbicyclo[3.2.1]oct-3-en-2-one
SMILESCS(=O)(=O)c1ccc(C(=O)C2=C(Sc3ccccc3)[C@@H]3CC[C@@H](C3)C2=O)c(Cl)c1
InChIInChI=1S/C22H19ClO4S2/c1-29(26,27)16-9-10-17(18(23)12-16)21(25)19-20(24)13-7-8-14(11-13)22(19)28-15-5-3-2-4-6-15/h2-6,9-10,12-14H,7-8,11H2,1H3/t13-,14+/m0/s1
InChIKeyVIXCLRUCUMWJFF-UONOGXRCSA-N
MW446.98 g/mol
LogP4.97
Rot. Bonds5

About (1S,5R)-3-(2-chloro-4-methylsulfonylbenzoyl)-4-phenylsulfanylbicyclo[3.2.1]oct-3-en-2-one

(1S,5R)-3-(2-chloro-4-methylsulfonylbenzoyl)-4-phenylsulfanylbicyclo[3.2.1]oct-3-en-2-one (PubChem CID 23634402) has the molecular formula C22H19ClO4S2 and a molecular weight of 446.98 g/mol. Its IUPAC name is (1S,5R)-3-(2-chloro-4-methylsulfonylbenzoyl)-4-phenylsulfanylbicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1S,5R)-3-(2-chloro-4-methylsulfonylbenzoyl)-4-phenylsulfanylbicyclo[3.2.1]oct-3-en-2-one
PubChem CID23634402
Molecular FormulaC22H19ClO4S2
Molecular Weight446.98 g/mol
Exact Mass446.04
IUPAC Name(1S,5R)-3-(2-chloro-4-methylsulfonylbenzoyl)-4-phenylsulfanylbicyclo[3.2.1]oct-3-en-2-one
SMILESCS(=O)(=O)c1ccc(C(=O)C2=C(Sc3ccccc3)[C@@H]3CC[C@@H](C3)C2=O)c(Cl)c1
InChIInChI=1S/C22H19ClO4S2/c1-29(26,27)16-9-10-17(18(23)12-16)21(25)19-20(24)13-7-8-14(11-13)22(19)28-15-5-3-2-4-6-15/h2-6,9-10,12-14H,7-8,11H2,1H3/t13-,14+/m0/s1
InChIKeyVIXCLRUCUMWJFF-UONOGXRCSA-N
XLogP4.97
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 54.97
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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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(2-chloro-4-methylsulfonylbenzoyl)-4-phenylsulfanylbicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1S,5R)-3-(2-chloro-4-methylsulfonylbenzoyl)-4-phenylsulfanylbicyclo[3.2.1]oct-3-en-2-one (CID 23634402) is (1S,5R)-3-(2-chloro-4-methylsulfonylbenzoyl)-4-phenylsulfanylbicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1S,5R)-3-(2-chloro-4-methylsulfonylbenzoyl)-4-phenylsulfanylbicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1S,5R)-3-(2-chloro-4-methylsulfonylbenzoyl)-4-phenylsulfanylbicyclo[3.2.1]oct-3-en-2-one is CS(=O)(=O)c1ccc(C(=O)C2=C(Sc3ccccc3)[C@@H]3CC[C@@H](C3)C2=O)c(Cl)c1.
What is the InChIKey of (1S,5R)-3-(2-chloro-4-methylsulfonylbenzoyl)-4-phenylsulfanylbicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is VIXCLRUCUMWJFF-UONOGXRCSA-N. The full InChI is InChI=1S/C22H19ClO4S2/c1-29(26,27)16-9-10-17(18(23)12-16)21(25)19-20(24)13-7-8-14(11-13)22(19)28-15-5-3-2-4-6-15/h2-6,9-10,12-14H,7-8,11H2,1H3/t13-,14+/m0/s1.
What are the key properties of (1S,5R)-3-(2-chloro-4-methylsulfonylbenzoyl)-4-phenylsulfanylbicyclo[3.2.1]oct-3-en-2-one?
(1S,5R)-3-(2-chloro-4-methylsulfonylbenzoyl)-4-phenylsulfanylbicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 446.98 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(2-chloro-4-methylsulfonylbenzoyl)-4-phenylsulfanylbicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 23634402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).