[6-(3-chloro-4-fluorophenyl)sulfonyliminocyclohexa-2,4-dien-1-ylidene]-ethoxymethanolate

C15H12ClFNO4S- — CID 2112375

IUPAC[6-(3-chloro-4-fluorophenyl)sulfonyliminocyclohexa-2,4-dien-1-ylidene]-ethoxymethanolate
SMILESCCOC([O-])=C1C=CC=CC1=NS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H13ClFNO4S/c1-2-22-15(19)11-5-3-4-6-14(11)18-23(20,21)10-7-8-13(17)12(16)9-10/h3-9,19H,2H2,1H3/p-1
InChIKeyUACPTZNSZWMGNG-UHFFFAOYSA-M
MW356.78 g/mol
LogP2.34
Rot. Bonds4

About [6-(3-chloro-4-fluorophenyl)sulfonyliminocyclohexa-2,4-dien-1-ylidene]-ethoxymethanolate

[6-(3-chloro-4-fluorophenyl)sulfonyliminocyclohexa-2,4-dien-1-ylidene]-ethoxymethanolate (PubChem CID 2112375) has the molecular formula C15H12ClFNO4S- and a molecular weight of 356.78 g/mol. Its IUPAC name is [6-(3-chloro-4-fluorophenyl)sulfonyliminocyclohexa-2,4-dien-1-ylidene]-ethoxymethanolate.

Molecular Properties

Compound Name[6-(3-chloro-4-fluorophenyl)sulfonyliminocyclohexa-2,4-dien-1-ylidene]-ethoxymethanolate
PubChem CID2112375
Molecular FormulaC15H12ClFNO4S-
Molecular Weight356.78 g/mol
Exact Mass356.02
IUPAC Name[6-(3-chloro-4-fluorophenyl)sulfonyliminocyclohexa-2,4-dien-1-ylidene]-ethoxymethanolate
SMILESCCOC([O-])=C1C=CC=CC1=NS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H13ClFNO4S/c1-2-22-15(19)11-5-3-4-6-14(11)18-23(20,21)10-7-8-13(17)12(16)9-10/h3-9,19H,2H2,1H3/p-1
InChIKeyUACPTZNSZWMGNG-UHFFFAOYSA-M
XLogP2.34
TPSA78.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.78
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[6-(4-chlorophenyl)sulfonyliminocyclohexa-2,4-dien-1-ylidene]-ethoxymethanolate
CID 4740399
ethyl 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
CID 3871866
ethyl (E)-3-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]phenyl]prop-2-enoate
CID 35940805
ethyl 3-[(3-chloro-4-fluorophenyl)sulfonyl-(cyclopropylmethyl)amino]propanoate
CID 60588940
ethyl (4S)-6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41299920
ethyl 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetate
CID 2219448
ethyl (4S)-6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92666723
1-(3-chloro-4-fluorophenyl)sulfonylbutan-2-amine
CID 64673553
ethyl 6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 16798721
N-butyl-3-chloro-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 61448131
ethyl 2-(3-chloro-4-fluorophenyl)sulfinylacetate
CID 115477193
3-chloro-4-fluoro-N,N-dimethylbenzenesulfonamide
CID 697776

Frequently Asked Questions

What is the IUPAC name of [6-(3-chloro-4-fluorophenyl)sulfonyliminocyclohexa-2,4-dien-1-ylidene]-ethoxymethanolate?
The IUPAC name of [6-(3-chloro-4-fluorophenyl)sulfonyliminocyclohexa-2,4-dien-1-ylidene]-ethoxymethanolate (CID 2112375) is [6-(3-chloro-4-fluorophenyl)sulfonyliminocyclohexa-2,4-dien-1-ylidene]-ethoxymethanolate.
What is the SMILES notation for [6-(3-chloro-4-fluorophenyl)sulfonyliminocyclohexa-2,4-dien-1-ylidene]-ethoxymethanolate?
The canonical SMILES for [6-(3-chloro-4-fluorophenyl)sulfonyliminocyclohexa-2,4-dien-1-ylidene]-ethoxymethanolate is CCOC([O-])=C1C=CC=CC1=NS(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of [6-(3-chloro-4-fluorophenyl)sulfonyliminocyclohexa-2,4-dien-1-ylidene]-ethoxymethanolate?
The InChIKey is UACPTZNSZWMGNG-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H13ClFNO4S/c1-2-22-15(19)11-5-3-4-6-14(11)18-23(20,21)10-7-8-13(17)12(16)9-10/h3-9,19H,2H2,1H3/p-1.
What are the key properties of [6-(3-chloro-4-fluorophenyl)sulfonyliminocyclohexa-2,4-dien-1-ylidene]-ethoxymethanolate?
[6-(3-chloro-4-fluorophenyl)sulfonyliminocyclohexa-2,4-dien-1-ylidene]-ethoxymethanolate has a molecular weight of 356.78 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-chloro-4-fluorophenyl)sulfonyliminocyclohexa-2,4-dien-1-ylidene]-ethoxymethanolate is sourced from PubChem (CID 2112375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).