(5-phenyltetrazol-5-yl) hydrogen sulfate

C7H6N4O4S — CID 174575739

IUPAC(5-phenyltetrazol-5-yl) hydrogen sulfate
SMILESO=S(=O)(O)OC1(c2ccccc2)N=NN=N1
InChIInChI=1S/C7H6N4O4S/c12-16(13,14)15-7(8-10-11-9-7)6-4-2-1-3-5-6/h1-5H,(H,12,13,14)
InChIKeyGBEPAEULBICYRU-UHFFFAOYSA-N
MW242.22 g/mol
LogP1.45
Rot. Bonds3

About (5-phenyltetrazol-5-yl) hydrogen sulfate

(5-phenyltetrazol-5-yl) hydrogen sulfate (PubChem CID 174575739) has the molecular formula C7H6N4O4S and a molecular weight of 242.22 g/mol. Its IUPAC name is (5-phenyltetrazol-5-yl) hydrogen sulfate.

Molecular Properties

Compound Name(5-phenyltetrazol-5-yl) hydrogen sulfate
PubChem CID174575739
Molecular FormulaC7H6N4O4S
Molecular Weight242.22 g/mol
Exact Mass242.01
IUPAC Name(5-phenyltetrazol-5-yl) hydrogen sulfate
SMILESO=S(=O)(O)OC1(c2ccccc2)N=NN=N1
InChIInChI=1S/C7H6N4O4S/c12-16(13,14)15-7(8-10-11-9-7)6-4-2-1-3-5-6/h1-5H,(H,12,13,14)
InChIKeyGBEPAEULBICYRU-UHFFFAOYSA-N
XLogP1.45
TPSA113.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(1-phenylcyclohexyl) hydrogen sulfate
CID 87154592
iodobenzene;sulfuric acid
CID 174810699
(3-hydroxyindol-3-yl) hydrogen sulfate
CID 174968996
2-sulfooxybenzoic acid;sulfuric acid
CID 68615389
5-phenyl-5-(trifluoromethyl)tetrazole
CID 69382702
methyl hydrogen sulfate;phenol
CID 174688864
2-phenylimidazole-2-carboxylic acid
CID 23037034
(1-phenylcyclopropyl) methanesulfonate
CID 131853977
2-(5-phenyltetrazol-5-yl)sulfanylacetic acid;silver
CID 88682833
benzyl hydrogen sulfate
CID 20818
benzoic acid;sulfo hydrogen sulfate
CID 174783789
(diphenyl-lambda3-iodanyl) hydrogen sulfate
CID 14204912

Frequently Asked Questions

What is the IUPAC name of (5-phenyltetrazol-5-yl) hydrogen sulfate?
The IUPAC name of (5-phenyltetrazol-5-yl) hydrogen sulfate (CID 174575739) is (5-phenyltetrazol-5-yl) hydrogen sulfate.
What is the SMILES notation for (5-phenyltetrazol-5-yl) hydrogen sulfate?
The canonical SMILES for (5-phenyltetrazol-5-yl) hydrogen sulfate is O=S(=O)(O)OC1(c2ccccc2)N=NN=N1.
What is the InChIKey of (5-phenyltetrazol-5-yl) hydrogen sulfate?
The InChIKey is GBEPAEULBICYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O4S/c12-16(13,14)15-7(8-10-11-9-7)6-4-2-1-3-5-6/h1-5H,(H,12,13,14).
What are the key properties of (5-phenyltetrazol-5-yl) hydrogen sulfate?
(5-phenyltetrazol-5-yl) hydrogen sulfate has a molecular weight of 242.22 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyltetrazol-5-yl) hydrogen sulfate is sourced from PubChem (CID 174575739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).