benzotriazol-1-yl 2-nitrobenzenesulfonate

C12H8N4O5S — CID 11381614

IUPACbenzotriazol-1-yl 2-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)On1nnc2ccccc21
InChIInChI=1S/C12H8N4O5S/c17-16(18)11-7-3-4-8-12(11)22(19,20)21-15-10-6-2-1-5-9(10)13-14-15/h1-8H
InChIKeyKBGMXSSPYWUSDT-UHFFFAOYSA-N
MW320.29 g/mol
LogP1.16
Rot. Bonds4

About benzotriazol-1-yl 2-nitrobenzenesulfonate

benzotriazol-1-yl 2-nitrobenzenesulfonate (PubChem CID 11381614) has the molecular formula C12H8N4O5S and a molecular weight of 320.29 g/mol. Its IUPAC name is benzotriazol-1-yl 2-nitrobenzenesulfonate.

Molecular Properties

Compound Namebenzotriazol-1-yl 2-nitrobenzenesulfonate
PubChem CID11381614
Molecular FormulaC12H8N4O5S
Molecular Weight320.29 g/mol
Exact Mass320.02
IUPAC Namebenzotriazol-1-yl 2-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)On1nnc2ccccc21
InChIInChI=1S/C12H8N4O5S/c17-16(18)11-7-3-4-8-12(11)22(19,20)21-15-10-6-2-1-5-9(10)13-14-15/h1-8H
InChIKeyKBGMXSSPYWUSDT-UHFFFAOYSA-N
XLogP1.16
TPSA117.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 2-nitrobenzenesulfonate?
The IUPAC name of benzotriazol-1-yl 2-nitrobenzenesulfonate (CID 11381614) is benzotriazol-1-yl 2-nitrobenzenesulfonate.
What is the SMILES notation for benzotriazol-1-yl 2-nitrobenzenesulfonate?
The canonical SMILES for benzotriazol-1-yl 2-nitrobenzenesulfonate is O=[N+]([O-])c1ccccc1S(=O)(=O)On1nnc2ccccc21.
What is the InChIKey of benzotriazol-1-yl 2-nitrobenzenesulfonate?
The InChIKey is KBGMXSSPYWUSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O5S/c17-16(18)11-7-3-4-8-12(11)22(19,20)21-15-10-6-2-1-5-9(10)13-14-15/h1-8H.
What are the key properties of benzotriazol-1-yl 2-nitrobenzenesulfonate?
benzotriazol-1-yl 2-nitrobenzenesulfonate has a molecular weight of 320.29 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 2-nitrobenzenesulfonate is sourced from PubChem (CID 11381614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).