[3-(tetrazol-1-yl)phenyl] 4-ethoxybenzenesulfonate

C15H14N4O4S — CID 18083077

IUPAC[3-(tetrazol-1-yl)phenyl] 4-ethoxybenzenesulfonate
SMILESCCOc1ccc(S(=O)(=O)Oc2cccc(-n3cnnn3)c2)cc1
InChIInChI=1S/C15H14N4O4S/c1-2-22-13-6-8-15(9-7-13)24(20,21)23-14-5-3-4-12(10-14)19-11-16-17-18-19/h3-11H,2H2,1H3
InChIKeyAJSOBWKOCBUACD-UHFFFAOYSA-N
MW346.37 g/mol
LogP1.83
Rot. Bonds6

About [3-(tetrazol-1-yl)phenyl] 4-ethoxybenzenesulfonate

[3-(tetrazol-1-yl)phenyl] 4-ethoxybenzenesulfonate (PubChem CID 18083077) has the molecular formula C15H14N4O4S and a molecular weight of 346.37 g/mol. Its IUPAC name is [3-(tetrazol-1-yl)phenyl] 4-ethoxybenzenesulfonate.

Molecular Properties

Compound Name[3-(tetrazol-1-yl)phenyl] 4-ethoxybenzenesulfonate
PubChem CID18083077
Molecular FormulaC15H14N4O4S
Molecular Weight346.37 g/mol
Exact Mass346.07
IUPAC Name[3-(tetrazol-1-yl)phenyl] 4-ethoxybenzenesulfonate
SMILESCCOc1ccc(S(=O)(=O)Oc2cccc(-n3cnnn3)c2)cc1
InChIInChI=1S/C15H14N4O4S/c1-2-22-13-6-8-15(9-7-13)24(20,21)23-14-5-3-4-12(10-14)19-11-16-17-18-19/h3-11H,2H2,1H3
InChIKeyAJSOBWKOCBUACD-UHFFFAOYSA-N
XLogP1.83
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3-(tetrazol-1-yl)phenyl] 4-ethoxybenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(tetrazol-1-yl)phenyl] 4-tert-butylbenzenesulfonate
CID 26942777
[3-(tetrazol-1-yl)phenyl] 4-(methylcarbamoyl)benzenesulfonate
CID 24525725
[3-(tetrazol-1-yl)phenyl] 3-(trifluoromethoxy)benzenesulfonate
CID 31774395
(3-nitrophenyl) 4-ethoxybenzenesulfonate
CID 51169952
naphthalen-2-yl 4-ethoxybenzenesulfonate
CID 5017326
[3-(tetrazol-1-yl)phenyl] 4-bromo-2-chlorobenzenesulfonate
CID 26942780
[3-(tetrazol-1-yl)phenyl] 2,5-dichlorothiophene-3-sulfonate
CID 39793351
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 39191568
2-[3-(tetrazol-1-yl)phenoxy]acetamide
CID 1140135
[3-(tetrazol-1-yl)phenyl] 8-fluoroquinoline-5-sulfonate
CID 37497483
2-[3-(tetrazol-1-yl)phenoxy]ethanamine
CID 45157260
N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]-3-(tetrazol-1-yl)benzamide
CID 4968506

Frequently Asked Questions

What is the IUPAC name of [3-(tetrazol-1-yl)phenyl] 4-ethoxybenzenesulfonate?
The IUPAC name of [3-(tetrazol-1-yl)phenyl] 4-ethoxybenzenesulfonate (CID 18083077) is [3-(tetrazol-1-yl)phenyl] 4-ethoxybenzenesulfonate.
What is the SMILES notation for [3-(tetrazol-1-yl)phenyl] 4-ethoxybenzenesulfonate?
The canonical SMILES for [3-(tetrazol-1-yl)phenyl] 4-ethoxybenzenesulfonate is CCOc1ccc(S(=O)(=O)Oc2cccc(-n3cnnn3)c2)cc1.
What is the InChIKey of [3-(tetrazol-1-yl)phenyl] 4-ethoxybenzenesulfonate?
The InChIKey is AJSOBWKOCBUACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O4S/c1-2-22-13-6-8-15(9-7-13)24(20,21)23-14-5-3-4-12(10-14)19-11-16-17-18-19/h3-11H,2H2,1H3.
What are the key properties of [3-(tetrazol-1-yl)phenyl] 4-ethoxybenzenesulfonate?
[3-(tetrazol-1-yl)phenyl] 4-ethoxybenzenesulfonate has a molecular weight of 346.37 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(tetrazol-1-yl)phenyl] 4-ethoxybenzenesulfonate is sourced from PubChem (CID 18083077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).