3-(tetrazol-1-yl)benzenesulfinic acid

C7H6N4O2S — CID 114287193

IUPAC3-(tetrazol-1-yl)benzenesulfinic acid
SMILESO=S(O)c1cccc(-n2cnnn2)c1
InChIInChI=1S/C7H6N4O2S/c12-14(13)7-3-1-2-6(4-7)11-5-8-9-10-11/h1-5H,(H,12,13)
InChIKeyBDODLNSNWNRRJD-UHFFFAOYSA-N
MW210.22 g/mol
LogP0.24
Rot. Bonds2

About 3-(tetrazol-1-yl)benzenesulfinic acid

3-(tetrazol-1-yl)benzenesulfinic acid (PubChem CID 114287193) has the molecular formula C7H6N4O2S and a molecular weight of 210.22 g/mol. Its IUPAC name is 3-(tetrazol-1-yl)benzenesulfinic acid.

Molecular Properties

Compound Name3-(tetrazol-1-yl)benzenesulfinic acid
PubChem CID114287193
Molecular FormulaC7H6N4O2S
Molecular Weight210.22 g/mol
Exact Mass210.02
IUPAC Name3-(tetrazol-1-yl)benzenesulfinic acid
SMILESO=S(O)c1cccc(-n2cnnn2)c1
InChIInChI=1S/C7H6N4O2S/c12-14(13)7-3-1-2-6(4-7)11-5-8-9-10-11/h1-5H,(H,12,13)
InChIKeyBDODLNSNWNRRJD-UHFFFAOYSA-N
XLogP0.24
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.22
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(tetrazol-1-yl)benzenesulfinic acid
CID 175195559
2-[3-(tetrazol-1-yl)phenoxy]acetamide
CID 1140135
2-hydroxy-2-[3-(tetrazol-1-yl)phenyl]propanamide
CID 62225652
1-(3-isocyanatophenyl)tetrazole
CID 169352888
(2S)-2-[3-(tetrazol-1-yl)phenoxy]propanoic acid
CID 7026167
2-hydroxy-2-[3-(tetrazol-1-yl)phenyl]propanoic acid
CID 61237433
2-bromo-N-[3-(tetrazol-1-yl)phenyl]acetamide
CID 63681198
3-[3-(tetrazol-1-yl)phenoxy]propanoic acid
CID 82513199
sodium 4-(tetrazol-1-yl)benzenesulfinate
CID 165454670
1-(3-propylphenyl)tetrazole
CID 130450814
3-chloro-2,2-dimethyl-N-[3-(tetrazol-1-yl)phenyl]propanamide
CID 63679217
3,4-dichloro-N-[2-[[3-(tetrazol-1-yl)benzoyl]amino]ethyl]benzamide
CID 34812905

Frequently Asked Questions

What is the IUPAC name of 3-(tetrazol-1-yl)benzenesulfinic acid?
The IUPAC name of 3-(tetrazol-1-yl)benzenesulfinic acid (CID 114287193) is 3-(tetrazol-1-yl)benzenesulfinic acid.
What is the SMILES notation for 3-(tetrazol-1-yl)benzenesulfinic acid?
The canonical SMILES for 3-(tetrazol-1-yl)benzenesulfinic acid is O=S(O)c1cccc(-n2cnnn2)c1.
What is the InChIKey of 3-(tetrazol-1-yl)benzenesulfinic acid?
The InChIKey is BDODLNSNWNRRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O2S/c12-14(13)7-3-1-2-6(4-7)11-5-8-9-10-11/h1-5H,(H,12,13).
What are the key properties of 3-(tetrazol-1-yl)benzenesulfinic acid?
3-(tetrazol-1-yl)benzenesulfinic acid has a molecular weight of 210.22 g/mol, XLogP of 0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tetrazol-1-yl)benzenesulfinic acid is sourced from PubChem (CID 114287193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).