1,3-benzoxazol-5-yl 2-nitrobenzenesulfonate

C13H8N2O6S — CID 110504409

IUPAC1,3-benzoxazol-5-yl 2-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)Oc1ccc2ocnc2c1
InChIInChI=1S/C13H8N2O6S/c16-15(17)11-3-1-2-4-13(11)22(18,19)21-9-5-6-12-10(7-9)14-8-20-12/h1-8H
InChIKeyVZRPKUJVLBLMPC-UHFFFAOYSA-N
MW320.28 g/mol
LogP2.50
Rot. Bonds4

About 1,3-benzoxazol-5-yl 2-nitrobenzenesulfonate

1,3-benzoxazol-5-yl 2-nitrobenzenesulfonate (PubChem CID 110504409) has the molecular formula C13H8N2O6S and a molecular weight of 320.28 g/mol. Its IUPAC name is 1,3-benzoxazol-5-yl 2-nitrobenzenesulfonate.

Molecular Properties

Compound Name1,3-benzoxazol-5-yl 2-nitrobenzenesulfonate
PubChem CID110504409
Molecular FormulaC13H8N2O6S
Molecular Weight320.28 g/mol
Exact Mass320.01
IUPAC Name1,3-benzoxazol-5-yl 2-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)Oc1ccc2ocnc2c1
InChIInChI=1S/C13H8N2O6S/c16-15(17)11-3-1-2-4-13(11)22(18,19)21-9-5-6-12-10(7-9)14-8-20-12/h1-8H
InChIKeyVZRPKUJVLBLMPC-UHFFFAOYSA-N
XLogP2.50
TPSA112.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.28
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydro-1H-inden-5-yl 2-nitrobenzenesulfonate
CID 46799810
1,3-benzoxazol-5-yl methanesulfonate
CID 110504385
(3,4-dichlorophenyl) 2-methyl-3-nitrobenzenesulfonate
CID 35293704
[4-(morpholine-4-carbothioyl)phenyl] 2-nitrobenzenesulfonate
CID 2286266
(2,4,6-tribromophenyl) 2-nitrobenzenesulfonate
CID 138994821
[4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 2-nitrobenzenesulfonate
CID 5349321
1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene
CID 54533031
(2-nitrophenyl) 4-chloro-2-nitrobenzenesulfonate
CID 55566220
(4-benzoylphenyl) 4-chloro-2-nitrobenzenesulfonate
CID 52567564
1-ethylsulfonyl-2-nitrobenzene
CID 12646354
iron(2+);bis(2-nitrobenzenesulfonate)
CID 141179187
(2-chloro-4-cyanophenyl) 2-nitrobenzenesulfonate
CID 26531629

Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-5-yl 2-nitrobenzenesulfonate?
The IUPAC name of 1,3-benzoxazol-5-yl 2-nitrobenzenesulfonate (CID 110504409) is 1,3-benzoxazol-5-yl 2-nitrobenzenesulfonate.
What is the SMILES notation for 1,3-benzoxazol-5-yl 2-nitrobenzenesulfonate?
The canonical SMILES for 1,3-benzoxazol-5-yl 2-nitrobenzenesulfonate is O=[N+]([O-])c1ccccc1S(=O)(=O)Oc1ccc2ocnc2c1.
What is the InChIKey of 1,3-benzoxazol-5-yl 2-nitrobenzenesulfonate?
The InChIKey is VZRPKUJVLBLMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O6S/c16-15(17)11-3-1-2-4-13(11)22(18,19)21-9-5-6-12-10(7-9)14-8-20-12/h1-8H.
What are the key properties of 1,3-benzoxazol-5-yl 2-nitrobenzenesulfonate?
1,3-benzoxazol-5-yl 2-nitrobenzenesulfonate has a molecular weight of 320.28 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazol-5-yl 2-nitrobenzenesulfonate is sourced from PubChem (CID 110504409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).