3-azido-4-methylbenzenesulfinate

C7H6N3O2S- — CID 57213672

IUPAC3-azido-4-methylbenzenesulfinate
SMILESCc1ccc(S(=O)[O-])cc1N=[N+]=[N-]
InChIInChI=1S/C7H7N3O2S/c1-5-2-3-6(13(11)12)4-7(5)9-10-8/h2-4H,1H3,(H,11,12)/p-1
InChIKeyABEZHDJIOGKNAW-UHFFFAOYSA-M
MW196.21 g/mol
LogP2.17
Rot. Bonds2

About 3-azido-4-methylbenzenesulfinate

3-azido-4-methylbenzenesulfinate (PubChem CID 57213672) has the molecular formula C7H6N3O2S- and a molecular weight of 196.21 g/mol. Its IUPAC name is 3-azido-4-methylbenzenesulfinate.

Molecular Properties

Compound Name3-azido-4-methylbenzenesulfinate
PubChem CID57213672
Molecular FormulaC7H6N3O2S-
Molecular Weight196.21 g/mol
Exact Mass196.02
IUPAC Name3-azido-4-methylbenzenesulfinate
SMILESCc1ccc(S(=O)[O-])cc1N=[N+]=[N-]
InChIInChI=1S/C7H7N3O2S/c1-5-2-3-6(13(11)12)4-7(5)9-10-8/h2-4H,1H3,(H,11,12)/p-1
InChIKeyABEZHDJIOGKNAW-UHFFFAOYSA-M
XLogP2.17
TPSA88.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-azido-4-methylbenzenesulfinate?
The IUPAC name of 3-azido-4-methylbenzenesulfinate (CID 57213672) is 3-azido-4-methylbenzenesulfinate.
What is the SMILES notation for 3-azido-4-methylbenzenesulfinate?
The canonical SMILES for 3-azido-4-methylbenzenesulfinate is Cc1ccc(S(=O)[O-])cc1N=[N+]=[N-].
What is the InChIKey of 3-azido-4-methylbenzenesulfinate?
The InChIKey is ABEZHDJIOGKNAW-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7N3O2S/c1-5-2-3-6(13(11)12)4-7(5)9-10-8/h2-4H,1H3,(H,11,12)/p-1.
What are the key properties of 3-azido-4-methylbenzenesulfinate?
3-azido-4-methylbenzenesulfinate has a molecular weight of 196.21 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-4-methylbenzenesulfinate is sourced from PubChem (CID 57213672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).