2-[(2-chloro-3-ethyl-4-methylsulfonylphenyl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione

C18H21ClO5S — CID 18725542

IUPAC2-[(2-chloro-3-ethyl-4-methylsulfonylphenyl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESCCc1c(S(C)(=O)=O)ccc(C(O)=C2C(=O)CC(C)(C)CC2=O)c1Cl
InChIInChI=1S/C18H21ClO5S/c1-5-10-14(25(4,23)24)7-6-11(16(10)19)17(22)15-12(20)8-18(2,3)9-13(15)21/h6-7,22H,5,8-9H2,1-4H3
InChIKeyJNXNUSGYAZQZIB-UHFFFAOYSA-N
MW384.88 g/mol
LogP3.53
Rot. Bonds3

About 2-[(2-chloro-3-ethyl-4-methylsulfonylphenyl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione

2-[(2-chloro-3-ethyl-4-methylsulfonylphenyl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 18725542) has the molecular formula C18H21ClO5S and a molecular weight of 384.88 g/mol. Its IUPAC name is 2-[(2-chloro-3-ethyl-4-methylsulfonylphenyl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(2-chloro-3-ethyl-4-methylsulfonylphenyl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID18725542
Molecular FormulaC18H21ClO5S
Molecular Weight384.88 g/mol
Exact Mass384.08
IUPAC Name2-[(2-chloro-3-ethyl-4-methylsulfonylphenyl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESCCc1c(S(C)(=O)=O)ccc(C(O)=C2C(=O)CC(C)(C)CC2=O)c1Cl
InChIInChI=1S/C18H21ClO5S/c1-5-10-14(25(4,23)24)7-6-11(16(10)19)17(22)15-12(20)8-18(2,3)9-13(15)21/h6-7,22H,5,8-9H2,1-4H3
InChIKeyJNXNUSGYAZQZIB-UHFFFAOYSA-N
XLogP3.53
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.88
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3-ethyl-4-methylsulfonylphenyl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[(2-chloro-3-ethyl-4-methylsulfonylphenyl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione (CID 18725542) is 2-[(2-chloro-3-ethyl-4-methylsulfonylphenyl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[(2-chloro-3-ethyl-4-methylsulfonylphenyl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[(2-chloro-3-ethyl-4-methylsulfonylphenyl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione is CCc1c(S(C)(=O)=O)ccc(C(O)=C2C(=O)CC(C)(C)CC2=O)c1Cl.
What is the InChIKey of 2-[(2-chloro-3-ethyl-4-methylsulfonylphenyl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is JNXNUSGYAZQZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClO5S/c1-5-10-14(25(4,23)24)7-6-11(16(10)19)17(22)15-12(20)8-18(2,3)9-13(15)21/h6-7,22H,5,8-9H2,1-4H3.
What are the key properties of 2-[(2-chloro-3-ethyl-4-methylsulfonylphenyl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione?
2-[(2-chloro-3-ethyl-4-methylsulfonylphenyl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 384.88 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3-ethyl-4-methylsulfonylphenyl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 18725542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).