(3,5-diazidophenyl)methyl methanesulfonate

C8H8N6O3S — CID 139246409

IUPAC(3,5-diazidophenyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc(N=[N+]=[N-])cc(N=[N+]=[N-])c1
InChIInChI=1S/C8H8N6O3S/c1-18(15,16)17-5-6-2-7(11-13-9)4-8(3-6)12-14-10/h2-4H,5H2,1H3
InChIKeyVTIJDNGWPGLCTN-UHFFFAOYSA-N
MW268.26 g/mol
LogP3.05
Rot. Bonds5

About (3,5-diazidophenyl)methyl methanesulfonate

(3,5-diazidophenyl)methyl methanesulfonate (PubChem CID 139246409) has the molecular formula C8H8N6O3S and a molecular weight of 268.26 g/mol. Its IUPAC name is (3,5-diazidophenyl)methyl methanesulfonate.

Molecular Properties

Compound Name(3,5-diazidophenyl)methyl methanesulfonate
PubChem CID139246409
Molecular FormulaC8H8N6O3S
Molecular Weight268.26 g/mol
Exact Mass268.04
IUPAC Name(3,5-diazidophenyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc(N=[N+]=[N-])cc(N=[N+]=[N-])c1
InChIInChI=1S/C8H8N6O3S/c1-18(15,16)17-5-6-2-7(11-13-9)4-8(3-6)12-14-10/h2-4H,5H2,1H3
InChIKeyVTIJDNGWPGLCTN-UHFFFAOYSA-N
XLogP3.05
TPSA140.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,5-diazidophenyl)methyl methanesulfonate?
The IUPAC name of (3,5-diazidophenyl)methyl methanesulfonate (CID 139246409) is (3,5-diazidophenyl)methyl methanesulfonate.
What is the SMILES notation for (3,5-diazidophenyl)methyl methanesulfonate?
The canonical SMILES for (3,5-diazidophenyl)methyl methanesulfonate is CS(=O)(=O)OCc1cc(N=[N+]=[N-])cc(N=[N+]=[N-])c1.
What is the InChIKey of (3,5-diazidophenyl)methyl methanesulfonate?
The InChIKey is VTIJDNGWPGLCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N6O3S/c1-18(15,16)17-5-6-2-7(11-13-9)4-8(3-6)12-14-10/h2-4H,5H2,1H3.
What are the key properties of (3,5-diazidophenyl)methyl methanesulfonate?
(3,5-diazidophenyl)methyl methanesulfonate has a molecular weight of 268.26 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-diazidophenyl)methyl methanesulfonate is sourced from PubChem (CID 139246409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).