[3-(tetrazol-1-yl)phenyl] 2,5-dichlorothiophene-3-sulfonate

C11H6Cl2N4O3S2 — CID 39793351

IUPAC[3-(tetrazol-1-yl)phenyl] 2,5-dichlorothiophene-3-sulfonate
SMILESO=S(=O)(Oc1cccc(-n2cnnn2)c1)c1cc(Cl)sc1Cl
InChIInChI=1S/C11H6Cl2N4O3S2/c12-10-5-9(11(13)21-10)22(18,19)20-8-3-1-2-7(4-8)17-6-14-15-16-17/h1-6H
InChIKeyBHGIDVQZVCRZTE-UHFFFAOYSA-N
MW377.23 g/mol
LogP2.80
Rot. Bonds4

About [3-(tetrazol-1-yl)phenyl] 2,5-dichlorothiophene-3-sulfonate

[3-(tetrazol-1-yl)phenyl] 2,5-dichlorothiophene-3-sulfonate (PubChem CID 39793351) has the molecular formula C11H6Cl2N4O3S2 and a molecular weight of 377.23 g/mol. Its IUPAC name is [3-(tetrazol-1-yl)phenyl] 2,5-dichlorothiophene-3-sulfonate.

Molecular Properties

Compound Name[3-(tetrazol-1-yl)phenyl] 2,5-dichlorothiophene-3-sulfonate
PubChem CID39793351
Molecular FormulaC11H6Cl2N4O3S2
Molecular Weight377.23 g/mol
Exact Mass375.93
IUPAC Name[3-(tetrazol-1-yl)phenyl] 2,5-dichlorothiophene-3-sulfonate
SMILESO=S(=O)(Oc1cccc(-n2cnnn2)c1)c1cc(Cl)sc1Cl
InChIInChI=1S/C11H6Cl2N4O3S2/c12-10-5-9(11(13)21-10)22(18,19)20-8-3-1-2-7(4-8)17-6-14-15-16-17/h1-6H
InChIKeyBHGIDVQZVCRZTE-UHFFFAOYSA-N
XLogP2.80
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-(tetrazol-1-yl)phenyl] 4-bromo-2-chlorobenzenesulfonate
CID 26942780
[3-(tetrazol-1-yl)phenyl] 4-tert-butylbenzenesulfonate
CID 26942777
[3-(tetrazol-1-yl)phenyl] 8-fluoroquinoline-5-sulfonate
CID 37497483
[3-(tetrazol-1-yl)phenyl] 3-(trifluoromethoxy)benzenesulfonate
CID 31774395
[3-(tetrazol-1-yl)phenyl] 4-ethoxybenzenesulfonate
CID 18083077
[3-(tetrazol-1-yl)phenyl] 4-(methylcarbamoyl)benzenesulfonate
CID 24525725
2-[3-(tetrazol-1-yl)phenoxy]acetamide
CID 1140135
2,3-dichloro-N-[3-(tetrazol-1-yl)phenyl]benzenesulfonamide
CID 8519287
[3-(tetrazol-1-yl)phenyl] 4-bromobenzoate
CID 26897094
2-[3-(tetrazol-1-yl)phenoxy]ethanamine
CID 45157260
(2S)-2-[3-(tetrazol-1-yl)phenoxy]propanoic acid
CID 7026167
3-[3-(tetrazol-1-yl)phenoxy]propanoic acid
CID 82513199

Frequently Asked Questions

What is the IUPAC name of [3-(tetrazol-1-yl)phenyl] 2,5-dichlorothiophene-3-sulfonate?
The IUPAC name of [3-(tetrazol-1-yl)phenyl] 2,5-dichlorothiophene-3-sulfonate (CID 39793351) is [3-(tetrazol-1-yl)phenyl] 2,5-dichlorothiophene-3-sulfonate.
What is the SMILES notation for [3-(tetrazol-1-yl)phenyl] 2,5-dichlorothiophene-3-sulfonate?
The canonical SMILES for [3-(tetrazol-1-yl)phenyl] 2,5-dichlorothiophene-3-sulfonate is O=S(=O)(Oc1cccc(-n2cnnn2)c1)c1cc(Cl)sc1Cl.
What is the InChIKey of [3-(tetrazol-1-yl)phenyl] 2,5-dichlorothiophene-3-sulfonate?
The InChIKey is BHGIDVQZVCRZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl2N4O3S2/c12-10-5-9(11(13)21-10)22(18,19)20-8-3-1-2-7(4-8)17-6-14-15-16-17/h1-6H.
What are the key properties of [3-(tetrazol-1-yl)phenyl] 2,5-dichlorothiophene-3-sulfonate?
[3-(tetrazol-1-yl)phenyl] 2,5-dichlorothiophene-3-sulfonate has a molecular weight of 377.23 g/mol, XLogP of 2.80, 4 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] 2,5-dichlorothiophene-3-sulfonate is sourced from PubChem (CID 39793351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).