[3-(tetrazol-1-yl)phenyl] 3-(trifluoromethoxy)benzenesulfonate

C14H9F3N4O4S — CID 31774395

IUPAC[3-(tetrazol-1-yl)phenyl] 3-(trifluoromethoxy)benzenesulfonate
SMILESO=S(=O)(Oc1cccc(-n2cnnn2)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C14H9F3N4O4S/c15-14(16,17)24-11-4-2-6-13(8-11)26(22,23)25-12-5-1-3-10(7-12)21-9-18-19-20-21/h1-9H
InChIKeyGDEILPIFNRBSLY-UHFFFAOYSA-N
MW386.31 g/mol
LogP2.33
Rot. Bonds5

About [3-(tetrazol-1-yl)phenyl] 3-(trifluoromethoxy)benzenesulfonate

[3-(tetrazol-1-yl)phenyl] 3-(trifluoromethoxy)benzenesulfonate (PubChem CID 31774395) has the molecular formula C14H9F3N4O4S and a molecular weight of 386.31 g/mol. Its IUPAC name is [3-(tetrazol-1-yl)phenyl] 3-(trifluoromethoxy)benzenesulfonate.

Molecular Properties

Compound Name[3-(tetrazol-1-yl)phenyl] 3-(trifluoromethoxy)benzenesulfonate
PubChem CID31774395
Molecular FormulaC14H9F3N4O4S
Molecular Weight386.31 g/mol
Exact Mass386.03
IUPAC Name[3-(tetrazol-1-yl)phenyl] 3-(trifluoromethoxy)benzenesulfonate
SMILESO=S(=O)(Oc1cccc(-n2cnnn2)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C14H9F3N4O4S/c15-14(16,17)24-11-4-2-6-13(8-11)26(22,23)25-12-5-1-3-10(7-12)21-9-18-19-20-21/h1-9H
InChIKeyGDEILPIFNRBSLY-UHFFFAOYSA-N
XLogP2.33
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.31
LogP ≤ 52.33
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-tert-butylbenzenesulfonate
CID 26942777
[3-(tetrazol-1-yl)phenyl] 4-ethoxybenzenesulfonate
CID 18083077
[3-(tetrazol-1-yl)phenyl] 4-(methylcarbamoyl)benzenesulfonate
CID 24525725
(3,5-dimethoxyphenyl) 3-(trifluoromethoxy)benzenesulfonate
CID 31776008
(3-nitrophenyl) 3-(trifluoromethoxy)benzenesulfonate
CID 52561299
[3-(tetrazol-1-yl)phenyl] 2,5-dichlorothiophene-3-sulfonate
CID 39793351
[3-(tetrazol-1-yl)phenyl] 4-bromo-2-chlorobenzenesulfonate
CID 26942780
(2-fluorophenyl) 3-(trifluoromethoxy)benzenesulfonate
CID 52561288
[3-(tetrazol-1-yl)phenyl] 8-fluoroquinoline-5-sulfonate
CID 37497483
[3-(tetrazol-1-yl)phenyl] 4-fluorobenzoate
CID 1157241
[3-(1,2,4-triazol-1-yl)phenyl] 3,4-difluorobenzenesulfonate
CID 56806439
N-[3-(tetrazol-1-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 9317050

Frequently Asked Questions

What is the IUPAC name of [3-(tetrazol-1-yl)phenyl] 3-(trifluoromethoxy)benzenesulfonate?
The IUPAC name of [3-(tetrazol-1-yl)phenyl] 3-(trifluoromethoxy)benzenesulfonate (CID 31774395) is [3-(tetrazol-1-yl)phenyl] 3-(trifluoromethoxy)benzenesulfonate.
What is the SMILES notation for [3-(tetrazol-1-yl)phenyl] 3-(trifluoromethoxy)benzenesulfonate?
The canonical SMILES for [3-(tetrazol-1-yl)phenyl] 3-(trifluoromethoxy)benzenesulfonate is O=S(=O)(Oc1cccc(-n2cnnn2)c1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of [3-(tetrazol-1-yl)phenyl] 3-(trifluoromethoxy)benzenesulfonate?
The InChIKey is GDEILPIFNRBSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N4O4S/c15-14(16,17)24-11-4-2-6-13(8-11)26(22,23)25-12-5-1-3-10(7-12)21-9-18-19-20-21/h1-9H.
What are the key properties of [3-(tetrazol-1-yl)phenyl] 3-(trifluoromethoxy)benzenesulfonate?
[3-(tetrazol-1-yl)phenyl] 3-(trifluoromethoxy)benzenesulfonate has a molecular weight of 386.31 g/mol, XLogP of 2.33, 5 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] 3-(trifluoromethoxy)benzenesulfonate is sourced from PubChem (CID 31774395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).