4-[2-(4-methylphenyl)tetrazol-5-yl]benzenesulfinate

C14H11N4O2S- — CID 147358140

IUPAC4-[2-(4-methylphenyl)tetrazol-5-yl]benzenesulfinate
SMILESCc1ccc(-n2nnc(-c3ccc(S(=O)[O-])cc3)n2)cc1
InChIInChI=1S/C14H12N4O2S/c1-10-2-6-12(7-3-10)18-16-14(15-17-18)11-4-8-13(9-5-11)21(19)20/h2-9H,1H3,(H,19,20)/p-1
InChIKeyJBTYAKMXZOQDNL-UHFFFAOYSA-M
MW299.34 g/mol
LogP1.88
Rot. Bonds3

About 4-[2-(4-methylphenyl)tetrazol-5-yl]benzenesulfinate

4-[2-(4-methylphenyl)tetrazol-5-yl]benzenesulfinate (PubChem CID 147358140) has the molecular formula C14H11N4O2S- and a molecular weight of 299.34 g/mol. Its IUPAC name is 4-[2-(4-methylphenyl)tetrazol-5-yl]benzenesulfinate.

Molecular Properties

Compound Name4-[2-(4-methylphenyl)tetrazol-5-yl]benzenesulfinate
PubChem CID147358140
Molecular FormulaC14H11N4O2S-
Molecular Weight299.34 g/mol
Exact Mass299.06
IUPAC Name4-[2-(4-methylphenyl)tetrazol-5-yl]benzenesulfinate
SMILESCc1ccc(-n2nnc(-c3ccc(S(=O)[O-])cc3)n2)cc1
InChIInChI=1S/C14H12N4O2S/c1-10-2-6-12(7-3-10)18-16-14(15-17-18)11-4-8-13(9-5-11)21(19)20/h2-9H,1H3,(H,19,20)/p-1
InChIKeyJBTYAKMXZOQDNL-UHFFFAOYSA-M
XLogP1.88
TPSA83.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylphenyl)tetrazol-5-yl]benzenesulfinate?
The IUPAC name of 4-[2-(4-methylphenyl)tetrazol-5-yl]benzenesulfinate (CID 147358140) is 4-[2-(4-methylphenyl)tetrazol-5-yl]benzenesulfinate.
What is the SMILES notation for 4-[2-(4-methylphenyl)tetrazol-5-yl]benzenesulfinate?
The canonical SMILES for 4-[2-(4-methylphenyl)tetrazol-5-yl]benzenesulfinate is Cc1ccc(-n2nnc(-c3ccc(S(=O)[O-])cc3)n2)cc1.
What is the InChIKey of 4-[2-(4-methylphenyl)tetrazol-5-yl]benzenesulfinate?
The InChIKey is JBTYAKMXZOQDNL-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12N4O2S/c1-10-2-6-12(7-3-10)18-16-14(15-17-18)11-4-8-13(9-5-11)21(19)20/h2-9H,1H3,(H,19,20)/p-1.
What are the key properties of 4-[2-(4-methylphenyl)tetrazol-5-yl]benzenesulfinate?
4-[2-(4-methylphenyl)tetrazol-5-yl]benzenesulfinate has a molecular weight of 299.34 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylphenyl)tetrazol-5-yl]benzenesulfinate is sourced from PubChem (CID 147358140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).