6-[2-(4-chlorophenyl)sulfonyl-6-oxocyclohexene-1-carbonyl]-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one

C25H23ClO7S2 — CID 20737428

IUPAC6-[2-(4-chlorophenyl)sulfonyl-6-oxocyclohexene-1-carbonyl]-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one
SMILESCc1c(C(=O)C2=C(S(=O)(=O)c3ccc(Cl)cc3)CCCC2=O)ccc2c1C(=O)C(C)(C)CS2(=O)=O
InChIInChI=1S/C25H23ClO7S2/c1-14-17(11-12-19-21(14)24(29)25(2,3)13-34(19,30)31)23(28)22-18(27)5-4-6-20(22)35(32,33)16-9-7-15(26)8-10-16/h7-12H,4-6,13H2,1-3H3
InChIKeyMYYGZAFVALDYQT-UHFFFAOYSA-N
MW535.04 g/mol
LogP4.31
Rot. Bonds4

About 6-[2-(4-chlorophenyl)sulfonyl-6-oxocyclohexene-1-carbonyl]-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one

6-[2-(4-chlorophenyl)sulfonyl-6-oxocyclohexene-1-carbonyl]-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one (PubChem CID 20737428) has the molecular formula C25H23ClO7S2 and a molecular weight of 535.04 g/mol. Its IUPAC name is 6-[2-(4-chlorophenyl)sulfonyl-6-oxocyclohexene-1-carbonyl]-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one.

Molecular Properties

Compound Name6-[2-(4-chlorophenyl)sulfonyl-6-oxocyclohexene-1-carbonyl]-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one
PubChem CID20737428
Molecular FormulaC25H23ClO7S2
Molecular Weight535.04 g/mol
Exact Mass534.06
IUPAC Name6-[2-(4-chlorophenyl)sulfonyl-6-oxocyclohexene-1-carbonyl]-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one
SMILESCc1c(C(=O)C2=C(S(=O)(=O)c3ccc(Cl)cc3)CCCC2=O)ccc2c1C(=O)C(C)(C)CS2(=O)=O
InChIInChI=1S/C25H23ClO7S2/c1-14-17(11-12-19-21(14)24(29)25(2,3)13-34(19,30)31)23(28)22-18(27)5-4-6-20(22)35(32,33)16-9-7-15(26)8-10-16/h7-12H,4-6,13H2,1-3H3
InChIKeyMYYGZAFVALDYQT-UHFFFAOYSA-N
XLogP4.31
TPSA119.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.04
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 6-[2-(4-chlorophenyl)sulfonyl-6-oxocyclohexene-1-carbonyl]-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one?
The IUPAC name of 6-[2-(4-chlorophenyl)sulfonyl-6-oxocyclohexene-1-carbonyl]-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one (CID 20737428) is 6-[2-(4-chlorophenyl)sulfonyl-6-oxocyclohexene-1-carbonyl]-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one.
What is the SMILES notation for 6-[2-(4-chlorophenyl)sulfonyl-6-oxocyclohexene-1-carbonyl]-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one?
The canonical SMILES for 6-[2-(4-chlorophenyl)sulfonyl-6-oxocyclohexene-1-carbonyl]-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one is Cc1c(C(=O)C2=C(S(=O)(=O)c3ccc(Cl)cc3)CCCC2=O)ccc2c1C(=O)C(C)(C)CS2(=O)=O.
What is the InChIKey of 6-[2-(4-chlorophenyl)sulfonyl-6-oxocyclohexene-1-carbonyl]-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one?
The InChIKey is MYYGZAFVALDYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClO7S2/c1-14-17(11-12-19-21(14)24(29)25(2,3)13-34(19,30)31)23(28)22-18(27)5-4-6-20(22)35(32,33)16-9-7-15(26)8-10-16/h7-12H,4-6,13H2,1-3H3.
What are the key properties of 6-[2-(4-chlorophenyl)sulfonyl-6-oxocyclohexene-1-carbonyl]-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one?
6-[2-(4-chlorophenyl)sulfonyl-6-oxocyclohexene-1-carbonyl]-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one has a molecular weight of 535.04 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-chlorophenyl)sulfonyl-6-oxocyclohexene-1-carbonyl]-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one is sourced from PubChem (CID 20737428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).