[3-[(3E)-3-hydrazinylidenepropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate

C14H15ClN2O4S2 — CID 140999468

IUPAC[3-[(3E)-3-hydrazinylidenepropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate
SMILESCc1cc(OCC/C=N/N)cc(OS(=O)(=O)c2ccc(Cl)s2)c1
InChIInChI=1S/C14H15ClN2O4S2/c1-10-7-11(20-6-2-5-17-16)9-12(8-10)21-23(18,19)14-4-3-13(15)22-14/h3-5,7-9H,2,6,16H2,1H3/b17-5+
InChIKeyRGWMABUWEFUYKT-YAXRCOADSA-N
MW374.87 g/mol
LogP3.19
Rot. Bonds7

About [3-[(3E)-3-hydrazinylidenepropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate

[3-[(3E)-3-hydrazinylidenepropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate (PubChem CID 140999468) has the molecular formula C14H15ClN2O4S2 and a molecular weight of 374.87 g/mol. Its IUPAC name is [3-[(3E)-3-hydrazinylidenepropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate.

Molecular Properties

Compound Name[3-[(3E)-3-hydrazinylidenepropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate
PubChem CID140999468
Molecular FormulaC14H15ClN2O4S2
Molecular Weight374.87 g/mol
Exact Mass374.02
IUPAC Name[3-[(3E)-3-hydrazinylidenepropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate
SMILESCc1cc(OCC/C=N/N)cc(OS(=O)(=O)c2ccc(Cl)s2)c1
InChIInChI=1S/C14H15ClN2O4S2/c1-10-7-11(20-6-2-5-17-16)9-12(8-10)21-23(18,19)14-4-3-13(15)22-14/h3-5,7-9H,2,6,16H2,1H3/b17-5+
InChIKeyRGWMABUWEFUYKT-YAXRCOADSA-N
XLogP3.19
TPSA90.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-[((3E)-3-{[(E)-amino(imino)methyl]hydrazono}propyl)oxy]-5-methylphenyl 5-chlorothiophene-2-sulfonate
CID 44352023
[3-(3-Aminooxypropoxy)-5-methylphenyl] 5-chlorothiophene-2-sulfonate
CID 140999455
[3-(3-Hydroxypropoxy)-5-methylphenyl] 5-chlorothiophene-2-sulfonate
CID 140999466
[3-[3-(Diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate;hydrochloride
CID 140999470
[3-[3-(Diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate
CID 140999471

Frequently Asked Questions

What is the IUPAC name of [3-[(3E)-3-hydrazinylidenepropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate?
The IUPAC name of [3-[(3E)-3-hydrazinylidenepropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate (CID 140999468) is [3-[(3E)-3-hydrazinylidenepropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate.
What is the SMILES notation for [3-[(3E)-3-hydrazinylidenepropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate?
The canonical SMILES for [3-[(3E)-3-hydrazinylidenepropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate is Cc1cc(OCC/C=N/N)cc(OS(=O)(=O)c2ccc(Cl)s2)c1.
What is the InChIKey of [3-[(3E)-3-hydrazinylidenepropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate?
The InChIKey is RGWMABUWEFUYKT-YAXRCOADSA-N. The full InChI is InChI=1S/C14H15ClN2O4S2/c1-10-7-11(20-6-2-5-17-16)9-12(8-10)21-23(18,19)14-4-3-13(15)22-14/h3-5,7-9H,2,6,16H2,1H3/b17-5+.
What are the key properties of [3-[(3E)-3-hydrazinylidenepropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate?
[3-[(3E)-3-hydrazinylidenepropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate has a molecular weight of 374.87 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3E)-3-hydrazinylidenepropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate is sourced from PubChem (CID 140999468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).