[4-[(Z)-benzenesulfonyliminomethyl]phenyl] thiophene-2-carboxylate

C18H13NO4S2 — CID 110518798

IUPAC[4-[(Z)-benzenesulfonyliminomethyl]phenyl] thiophene-2-carboxylate
SMILESO=C(Oc1ccc(/C=N\S(=O)(=O)c2ccccc2)cc1)c1cccs1
InChIInChI=1S/C18H13NO4S2/c20-18(17-7-4-12-24-17)23-15-10-8-14(9-11-15)13-19-25(21,22)16-5-2-1-3-6-16/h1-13H/b19-13-
InChIKeyJOQCIUUTURVWSM-UYRXBGFRSA-N
MW371.44 g/mol
LogP3.78
Rot. Bonds5

About [4-[(Z)-benzenesulfonyliminomethyl]phenyl] thiophene-2-carboxylate

[4-[(Z)-benzenesulfonyliminomethyl]phenyl] thiophene-2-carboxylate (PubChem CID 110518798) has the molecular formula C18H13NO4S2 and a molecular weight of 371.44 g/mol. Its IUPAC name is [4-[(Z)-benzenesulfonyliminomethyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[(Z)-benzenesulfonyliminomethyl]phenyl] thiophene-2-carboxylate
PubChem CID110518798
Molecular FormulaC18H13NO4S2
Molecular Weight371.44 g/mol
Exact Mass371.03
IUPAC Name[4-[(Z)-benzenesulfonyliminomethyl]phenyl] thiophene-2-carboxylate
SMILESO=C(Oc1ccc(/C=N\S(=O)(=O)c2ccccc2)cc1)c1cccs1
InChIInChI=1S/C18H13NO4S2/c20-18(17-7-4-12-24-17)23-15-10-8-14(9-11-15)13-19-25(21,22)16-5-2-1-3-6-16/h1-13H/b19-13-
InChIKeyJOQCIUUTURVWSM-UYRXBGFRSA-N
XLogP3.78
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(thiophene-2-carbonyloxy)phenyl] thiophene-2-carboxylate
CID 811680
[4-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 110509291
[4-[(pyridine-2-carbonylhydrazinylidene)methyl]phenyl] thiophene-2-carboxylate
CID 1356844
(4-fluorophenyl) thiophene-2-carboxylate
CID 573740
[4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 5108375
(NZ)-N-[(4-ethoxyphenyl)methylidene]benzenesulfonamide
CID 110518664
[4-[(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 2692698
[4-[(E)-[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 93151146
[4-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 6083944
[4-[(Z)-[[2-(4-ethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 6272283
[4-[(E)-[(3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 110506028
[4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate
CID 3639611

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-benzenesulfonyliminomethyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [4-[(Z)-benzenesulfonyliminomethyl]phenyl] thiophene-2-carboxylate (CID 110518798) is [4-[(Z)-benzenesulfonyliminomethyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-[(Z)-benzenesulfonyliminomethyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-[(Z)-benzenesulfonyliminomethyl]phenyl] thiophene-2-carboxylate is O=C(Oc1ccc(/C=N\S(=O)(=O)c2ccccc2)cc1)c1cccs1.
What is the InChIKey of [4-[(Z)-benzenesulfonyliminomethyl]phenyl] thiophene-2-carboxylate?
The InChIKey is JOQCIUUTURVWSM-UYRXBGFRSA-N. The full InChI is InChI=1S/C18H13NO4S2/c20-18(17-7-4-12-24-17)23-15-10-8-14(9-11-15)13-19-25(21,22)16-5-2-1-3-6-16/h1-13H/b19-13-.
What are the key properties of [4-[(Z)-benzenesulfonyliminomethyl]phenyl] thiophene-2-carboxylate?
[4-[(Z)-benzenesulfonyliminomethyl]phenyl] thiophene-2-carboxylate has a molecular weight of 371.44 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-benzenesulfonyliminomethyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 110518798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).