[6-(4-chlorophenyl)sulfonyliminocyclohexa-2,4-dien-1-ylidene]-ethoxymethanolate

C15H13ClNO4S- — CID 4740399

IUPAC[6-(4-chlorophenyl)sulfonyliminocyclohexa-2,4-dien-1-ylidene]-ethoxymethanolate
SMILESCCOC([O-])=C1C=CC=CC1=NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H14ClNO4S/c1-2-21-15(18)13-5-3-4-6-14(13)17-22(19,20)12-9-7-11(16)8-10-12/h3-10,18H,2H2,1H3/p-1
InChIKeyLWXOOIBPYHMYLZ-UHFFFAOYSA-M
MW338.79 g/mol
LogP2.20
Rot. Bonds4

About [6-(4-chlorophenyl)sulfonyliminocyclohexa-2,4-dien-1-ylidene]-ethoxymethanolate

[6-(4-chlorophenyl)sulfonyliminocyclohexa-2,4-dien-1-ylidene]-ethoxymethanolate (PubChem CID 4740399) has the molecular formula C15H13ClNO4S- and a molecular weight of 338.79 g/mol. Its IUPAC name is [6-(4-chlorophenyl)sulfonyliminocyclohexa-2,4-dien-1-ylidene]-ethoxymethanolate.

Molecular Properties

Compound Name[6-(4-chlorophenyl)sulfonyliminocyclohexa-2,4-dien-1-ylidene]-ethoxymethanolate
PubChem CID4740399
Molecular FormulaC15H13ClNO4S-
Molecular Weight338.79 g/mol
Exact Mass338.03
IUPAC Name[6-(4-chlorophenyl)sulfonyliminocyclohexa-2,4-dien-1-ylidene]-ethoxymethanolate
SMILESCCOC([O-])=C1C=CC=CC1=NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H14ClNO4S/c1-2-21-15(18)13-5-3-4-6-14(13)17-22(19,20)12-9-7-11(16)8-10-12/h3-10,18H,2H2,1H3/p-1
InChIKeyLWXOOIBPYHMYLZ-UHFFFAOYSA-M
XLogP2.20
TPSA78.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 52.20
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-(3-chloro-4-fluorophenyl)sulfonyliminocyclohexa-2,4-dien-1-ylidene]-ethoxymethanolate
CID 2112375
4-chloro-N-(3,5-dichloro-2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 5118131
ethyl 2-[6-chloro-2-(4-chlorophenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 40892048
sodium cyclopenta-2,4-dien-1-ylidene(ethoxy)methanolate
CID 23697899
(NE)-4-methyl-N-(6-methylidenecyclohexa-2,4-dien-1-ylidene)benzenesulfonamide
CID 134860389
ethyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 16937694
ethyl 3-(4-chlorophenyl)sulfonyl-2-hydroxypropanoate
CID 22086033
ethyl 2-[(2R)-1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 1479023
ethyl 2-[(2Z)-6-chloro-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937261
ethyl (E,2Z)-4-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyliminobut-3-enoate
CID 154711088
4-chloro-N-[3-(4-methylphenyl)sulfonyl-4-oxocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide
CID 3400375
(E)-2-(4-chlorophenyl)sulfonyl-3-ethoxypent-2-enenitrile
CID 15414713

Frequently Asked Questions

What is the IUPAC name of [6-(4-chlorophenyl)sulfonyliminocyclohexa-2,4-dien-1-ylidene]-ethoxymethanolate?
The IUPAC name of [6-(4-chlorophenyl)sulfonyliminocyclohexa-2,4-dien-1-ylidene]-ethoxymethanolate (CID 4740399) is [6-(4-chlorophenyl)sulfonyliminocyclohexa-2,4-dien-1-ylidene]-ethoxymethanolate.
What is the SMILES notation for [6-(4-chlorophenyl)sulfonyliminocyclohexa-2,4-dien-1-ylidene]-ethoxymethanolate?
The canonical SMILES for [6-(4-chlorophenyl)sulfonyliminocyclohexa-2,4-dien-1-ylidene]-ethoxymethanolate is CCOC([O-])=C1C=CC=CC1=NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [6-(4-chlorophenyl)sulfonyliminocyclohexa-2,4-dien-1-ylidene]-ethoxymethanolate?
The InChIKey is LWXOOIBPYHMYLZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14ClNO4S/c1-2-21-15(18)13-5-3-4-6-14(13)17-22(19,20)12-9-7-11(16)8-10-12/h3-10,18H,2H2,1H3/p-1.
What are the key properties of [6-(4-chlorophenyl)sulfonyliminocyclohexa-2,4-dien-1-ylidene]-ethoxymethanolate?
[6-(4-chlorophenyl)sulfonyliminocyclohexa-2,4-dien-1-ylidene]-ethoxymethanolate has a molecular weight of 338.79 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-chlorophenyl)sulfonyliminocyclohexa-2,4-dien-1-ylidene]-ethoxymethanolate is sourced from PubChem (CID 4740399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).