[3-(tetrazol-1-yl)phenyl] 4-bromo-2-chlorobenzenesulfonate

C13H8BrClN4O3S — CID 26942780

IUPAC[3-(tetrazol-1-yl)phenyl] 4-bromo-2-chlorobenzenesulfonate
SMILESO=S(=O)(Oc1cccc(-n2cnnn2)c1)c1ccc(Br)cc1Cl
InChIInChI=1S/C13H8BrClN4O3S/c14-9-4-5-13(12(15)6-9)23(20,21)22-11-3-1-2-10(7-11)19-8-16-17-18-19/h1-8H
InChIKeyJKKAFZGLSIPFTF-UHFFFAOYSA-N
MW415.66 g/mol
LogP2.85
Rot. Bonds4

About [3-(tetrazol-1-yl)phenyl] 4-bromo-2-chlorobenzenesulfonate

[3-(tetrazol-1-yl)phenyl] 4-bromo-2-chlorobenzenesulfonate (PubChem CID 26942780) has the molecular formula C13H8BrClN4O3S and a molecular weight of 415.66 g/mol. Its IUPAC name is [3-(tetrazol-1-yl)phenyl] 4-bromo-2-chlorobenzenesulfonate.

Molecular Properties

Compound Name[3-(tetrazol-1-yl)phenyl] 4-bromo-2-chlorobenzenesulfonate
PubChem CID26942780
Molecular FormulaC13H8BrClN4O3S
Molecular Weight415.66 g/mol
Exact Mass413.92
IUPAC Name[3-(tetrazol-1-yl)phenyl] 4-bromo-2-chlorobenzenesulfonate
SMILESO=S(=O)(Oc1cccc(-n2cnnn2)c1)c1ccc(Br)cc1Cl
InChIInChI=1S/C13H8BrClN4O3S/c14-9-4-5-13(12(15)6-9)23(20,21)22-11-3-1-2-10(7-11)19-8-16-17-18-19/h1-8H
InChIKeyJKKAFZGLSIPFTF-UHFFFAOYSA-N
XLogP2.85
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.66
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-(tetrazol-1-yl)phenyl] 2,5-dichlorothiophene-3-sulfonate
CID 39793351
[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] 4-ethoxybenzenesulfonate
CID 18083077
[3-(tetrazol-1-yl)phenyl] 4-bromobenzoate
CID 26897094
[3-(tetrazol-1-yl)phenyl] 3-(trifluoromethoxy)benzenesulfonate
CID 31774395
[3-(tetrazol-1-yl)phenyl] 4-(methylcarbamoyl)benzenesulfonate
CID 24525725
2-(3-bromophenoxy)ethyl 3-(tetrazol-1-yl)benzoate
CID 18080462
N-(3-bromophenyl)-2-chloro-5-(tetrazol-1-yl)benzamide
CID 28934869
2,3-dichloro-N-[3-(tetrazol-1-yl)phenyl]benzenesulfonamide
CID 8519287
(4-propanoylphenyl) 4-bromo-2-chlorobenzenesulfonate
CID 26948472
1-(3-chloro-4-phenoxyphenyl)tetrazole
CID 16765570

Frequently Asked Questions

What is the IUPAC name of [3-(tetrazol-1-yl)phenyl] 4-bromo-2-chlorobenzenesulfonate?
The IUPAC name of [3-(tetrazol-1-yl)phenyl] 4-bromo-2-chlorobenzenesulfonate (CID 26942780) is [3-(tetrazol-1-yl)phenyl] 4-bromo-2-chlorobenzenesulfonate.
What is the SMILES notation for [3-(tetrazol-1-yl)phenyl] 4-bromo-2-chlorobenzenesulfonate?
The canonical SMILES for [3-(tetrazol-1-yl)phenyl] 4-bromo-2-chlorobenzenesulfonate is O=S(=O)(Oc1cccc(-n2cnnn2)c1)c1ccc(Br)cc1Cl.
What is the InChIKey of [3-(tetrazol-1-yl)phenyl] 4-bromo-2-chlorobenzenesulfonate?
The InChIKey is JKKAFZGLSIPFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClN4O3S/c14-9-4-5-13(12(15)6-9)23(20,21)22-11-3-1-2-10(7-11)19-8-16-17-18-19/h1-8H.
What are the key properties of [3-(tetrazol-1-yl)phenyl] 4-bromo-2-chlorobenzenesulfonate?
[3-(tetrazol-1-yl)phenyl] 4-bromo-2-chlorobenzenesulfonate has a molecular weight of 415.66 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(tetrazol-1-yl)phenyl] 4-bromo-2-chlorobenzenesulfonate is sourced from PubChem (CID 26942780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).