2-(8-chloro-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-7-carbonyl)-3-(4-chlorophenyl)sulfonylcyclohex-2-en-1-one

C24H22Cl2O6S2 — CID 18432372

IUPAC2-(8-chloro-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-7-carbonyl)-3-(4-chlorophenyl)sulfonylcyclohex-2-en-1-one
SMILESCC1(C)CCS(=O)(=O)c2c1ccc(C(=O)C1=C(S(=O)(=O)c3ccc(Cl)cc3)CCCC1=O)c2Cl
InChIInChI=1S/C24H22Cl2O6S2/c1-24(2)12-13-33(29,30)23-17(24)11-10-16(21(23)26)22(28)20-18(27)4-3-5-19(20)34(31,32)15-8-6-14(25)7-9-15/h6-11H,3-5,12-13H2,1-2H3
InChIKeyDJBUZPKKNAHRMC-UHFFFAOYSA-N
MW541.47 g/mol
LogP5.11
Rot. Bonds4

About 2-(8-chloro-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-7-carbonyl)-3-(4-chlorophenyl)sulfonylcyclohex-2-en-1-one

2-(8-chloro-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-7-carbonyl)-3-(4-chlorophenyl)sulfonylcyclohex-2-en-1-one (PubChem CID 18432372) has the molecular formula C24H22Cl2O6S2 and a molecular weight of 541.47 g/mol. Its IUPAC name is 2-(8-chloro-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-7-carbonyl)-3-(4-chlorophenyl)sulfonylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(8-chloro-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-7-carbonyl)-3-(4-chlorophenyl)sulfonylcyclohex-2-en-1-one
PubChem CID18432372
Molecular FormulaC24H22Cl2O6S2
Molecular Weight541.47 g/mol
Exact Mass540.02
IUPAC Name2-(8-chloro-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-7-carbonyl)-3-(4-chlorophenyl)sulfonylcyclohex-2-en-1-one
SMILESCC1(C)CCS(=O)(=O)c2c1ccc(C(=O)C1=C(S(=O)(=O)c3ccc(Cl)cc3)CCCC1=O)c2Cl
InChIInChI=1S/C24H22Cl2O6S2/c1-24(2)12-13-33(29,30)23-17(24)11-10-16(21(23)26)22(28)20-18(27)4-3-5-19(20)34(31,32)15-8-6-14(25)7-9-15/h6-11H,3-5,12-13H2,1-2H3
InChIKeyDJBUZPKKNAHRMC-UHFFFAOYSA-N
XLogP5.11
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.47
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-(8-chloro-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-7-carbonyl)-3-(4-chlorophenyl)sulfonylcyclohex-2-en-1-one?
The IUPAC name of 2-(8-chloro-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-7-carbonyl)-3-(4-chlorophenyl)sulfonylcyclohex-2-en-1-one (CID 18432372) is 2-(8-chloro-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-7-carbonyl)-3-(4-chlorophenyl)sulfonylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(8-chloro-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-7-carbonyl)-3-(4-chlorophenyl)sulfonylcyclohex-2-en-1-one?
The canonical SMILES for 2-(8-chloro-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-7-carbonyl)-3-(4-chlorophenyl)sulfonylcyclohex-2-en-1-one is CC1(C)CCS(=O)(=O)c2c1ccc(C(=O)C1=C(S(=O)(=O)c3ccc(Cl)cc3)CCCC1=O)c2Cl.
What is the InChIKey of 2-(8-chloro-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-7-carbonyl)-3-(4-chlorophenyl)sulfonylcyclohex-2-en-1-one?
The InChIKey is DJBUZPKKNAHRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2O6S2/c1-24(2)12-13-33(29,30)23-17(24)11-10-16(21(23)26)22(28)20-18(27)4-3-5-19(20)34(31,32)15-8-6-14(25)7-9-15/h6-11H,3-5,12-13H2,1-2H3.
What are the key properties of 2-(8-chloro-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-7-carbonyl)-3-(4-chlorophenyl)sulfonylcyclohex-2-en-1-one?
2-(8-chloro-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-7-carbonyl)-3-(4-chlorophenyl)sulfonylcyclohex-2-en-1-one has a molecular weight of 541.47 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloro-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-7-carbonyl)-3-(4-chlorophenyl)sulfonylcyclohex-2-en-1-one is sourced from PubChem (CID 18432372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).