sodium 2-(azidomethyl)benzenesulfinate

C7H6N3NaO2S — CID 165453724

IUPACsodium 2-(azidomethyl)benzenesulfinate
SMILES[N-]=[N+]=NCc1ccccc1S(=O)[O-].[Na+]
InChIInChI=1S/C7H7N3O2S.Na/c8-10-9-5-6-3-1-2-4-7(6)13(11)12;/h1-4H,5H2,(H,11,12);/q;+1/p-1
InChIKeyNVZZQCNLRHYGMB-UHFFFAOYSA-M
MW219.20 g/mol
LogP-1.26
Rot. Bonds3

About sodium 2-(azidomethyl)benzenesulfinate

sodium 2-(azidomethyl)benzenesulfinate (PubChem CID 165453724) has the molecular formula C7H6N3NaO2S and a molecular weight of 219.20 g/mol. Its IUPAC name is sodium 2-(azidomethyl)benzenesulfinate.

Molecular Properties

Compound Namesodium 2-(azidomethyl)benzenesulfinate
PubChem CID165453724
Molecular FormulaC7H6N3NaO2S
Molecular Weight219.20 g/mol
Exact Mass219.01
IUPAC Namesodium 2-(azidomethyl)benzenesulfinate
SMILES[N-]=[N+]=NCc1ccccc1S(=O)[O-].[Na+]
InChIInChI=1S/C7H7N3O2S.Na/c8-10-9-5-6-3-1-2-4-7(6)13(11)12;/h1-4H,5H2,(H,11,12);/q;+1/p-1
InChIKeyNVZZQCNLRHYGMB-UHFFFAOYSA-M
XLogP-1.26
TPSA88.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 5-1.26
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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Related Compounds

2-[2-(azidomethyl)phenyl]acetaldehyde
CID 91527189
2-[(dimethylamino)methyl]benzenesulfinate
CID 174591318
2-(azidomethyl)benzoyl chloride
CID 11171565
1-(azidomethyl)-2-methoxybenzene
CID 11263685
2-[2-(azidomethyl)phenyl]benzoic acid
CID 150569695
2-[2-(dimethylamino)ethyl]benzenesulfinate
CID 70894494
1-(azidomethyl)-2,3-difluorobenzene
CID 21282623
1-(azidomethyl)-2,3-dichlorobenzene
CID 21282659
[2-(azidomethyl)phenyl] 2-methylpropanoate
CID 174537569
2-[2-[2-(azidomethyl)phenyl]ethynyl]thiophene
CID 135016893
1-(3-azidopropylsulfinyl)-2-fluorobenzene
CID 61396870
1-(azidomethyl)-2-(2,2,2-trifluoroethylsulfanyl)benzene
CID 22464487

Frequently Asked Questions

What is the IUPAC name of sodium 2-(azidomethyl)benzenesulfinate?
The IUPAC name of sodium 2-(azidomethyl)benzenesulfinate (CID 165453724) is sodium 2-(azidomethyl)benzenesulfinate.
What is the SMILES notation for sodium 2-(azidomethyl)benzenesulfinate?
The canonical SMILES for sodium 2-(azidomethyl)benzenesulfinate is [N-]=[N+]=NCc1ccccc1S(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(azidomethyl)benzenesulfinate?
The InChIKey is NVZZQCNLRHYGMB-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7N3O2S.Na/c8-10-9-5-6-3-1-2-4-7(6)13(11)12;/h1-4H,5H2,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 2-(azidomethyl)benzenesulfinate?
sodium 2-(azidomethyl)benzenesulfinate has a molecular weight of 219.20 g/mol, XLogP of -1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(azidomethyl)benzenesulfinate is sourced from PubChem (CID 165453724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).