sodium 4-(tetrazol-1-yl)benzenesulfinate

C7H5N4NaO2S — CID 165454670

IUPACsodium 4-(tetrazol-1-yl)benzenesulfinate
SMILESO=S([O-])c1ccc(-n2cnnn2)cc1.[Na+]
InChIInChI=1S/C7H6N4O2S.Na/c12-14(13)7-3-1-6(2-4-7)11-5-8-9-10-11;/h1-5H,(H,12,13);/q;+1/p-1
InChIKeyIWCLZMJHVCPRIU-UHFFFAOYSA-M
MW232.20 g/mol
LogP-3.10
Rot. Bonds2

About sodium 4-(tetrazol-1-yl)benzenesulfinate

sodium 4-(tetrazol-1-yl)benzenesulfinate (PubChem CID 165454670) has the molecular formula C7H5N4NaO2S and a molecular weight of 232.20 g/mol. Its IUPAC name is sodium 4-(tetrazol-1-yl)benzenesulfinate.

Molecular Properties

Compound Namesodium 4-(tetrazol-1-yl)benzenesulfinate
PubChem CID165454670
Molecular FormulaC7H5N4NaO2S
Molecular Weight232.20 g/mol
Exact Mass232.00
IUPAC Namesodium 4-(tetrazol-1-yl)benzenesulfinate
SMILESO=S([O-])c1ccc(-n2cnnn2)cc1.[Na+]
InChIInChI=1S/C7H6N4O2S.Na/c12-14(13)7-3-1-6(2-4-7)11-5-8-9-10-11;/h1-5H,(H,12,13);/q;+1/p-1
InChIKeyIWCLZMJHVCPRIU-UHFFFAOYSA-M
XLogP-3.10
TPSA83.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 5-3.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(tetrazol-1-yl)phenolate
CID 101371881
4-(tetrazol-1-yl)benzaldehyde
CID 55266152
4-(tetrazol-1-yl)benzenesulfonamide
CID 1239248
1-(4-fluorophenyl)tetrazole
CID 825628
1-(4-ethenylsulfonylphenyl)tetrazole
CID 102223380
3-(tetrazol-1-yl)benzenesulfinic acid
CID 114287193
[4-(tetrazol-1-yl)phenyl]methanol
CID 67038028
N-[4-(tetrazol-1-yl)phenyl]formamide
CID 64992133
5-(tetrazol-1-yl)pyridine-2-carbaldehyde
CID 123798914
4-(tetrazol-1-yl)benzohydrazide
CID 2114009
(2R)-2-[4-(tetrazol-1-yl)phenyl]propanoic acid
CID 124637262
1-[4-(chloromethylsulfanyl)phenyl]tetrazole
CID 21423225

Frequently Asked Questions

What is the IUPAC name of sodium 4-(tetrazol-1-yl)benzenesulfinate?
The IUPAC name of sodium 4-(tetrazol-1-yl)benzenesulfinate (CID 165454670) is sodium 4-(tetrazol-1-yl)benzenesulfinate.
What is the SMILES notation for sodium 4-(tetrazol-1-yl)benzenesulfinate?
The canonical SMILES for sodium 4-(tetrazol-1-yl)benzenesulfinate is O=S([O-])c1ccc(-n2cnnn2)cc1.[Na+].
What is the InChIKey of sodium 4-(tetrazol-1-yl)benzenesulfinate?
The InChIKey is IWCLZMJHVCPRIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6N4O2S.Na/c12-14(13)7-3-1-6(2-4-7)11-5-8-9-10-11;/h1-5H,(H,12,13);/q;+1/p-1.
What are the key properties of sodium 4-(tetrazol-1-yl)benzenesulfinate?
sodium 4-(tetrazol-1-yl)benzenesulfinate has a molecular weight of 232.20 g/mol, XLogP of -3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(tetrazol-1-yl)benzenesulfinate is sourced from PubChem (CID 165454670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).