benzyl N-(2-nitrophenyl)sulfonylcarbamate

C14H12N2O6S — CID 10980593

IUPACbenzyl N-(2-nitrophenyl)sulfonylcarbamate
SMILESO=C(NS(=O)(=O)c1ccccc1[N+](=O)[O-])OCc1ccccc1
InChIInChI=1S/C14H12N2O6S/c17-14(22-10-11-6-2-1-3-7-11)15-23(20,21)13-9-5-4-8-12(13)16(18)19/h1-9H,10H2,(H,15,17)
InChIKeyBFQXFHUTPNBFSR-UHFFFAOYSA-N
MW336.33 g/mol
LogP2.21
Rot. Bonds5

About benzyl N-(2-nitrophenyl)sulfonylcarbamate

benzyl N-(2-nitrophenyl)sulfonylcarbamate (PubChem CID 10980593) has the molecular formula C14H12N2O6S and a molecular weight of 336.33 g/mol. Its IUPAC name is benzyl N-(2-nitrophenyl)sulfonylcarbamate.

Molecular Properties

Compound Namebenzyl N-(2-nitrophenyl)sulfonylcarbamate
PubChem CID10980593
Molecular FormulaC14H12N2O6S
Molecular Weight336.33 g/mol
Exact Mass336.04
IUPAC Namebenzyl N-(2-nitrophenyl)sulfonylcarbamate
SMILESO=C(NS(=O)(=O)c1ccccc1[N+](=O)[O-])OCc1ccccc1
InChIInChI=1S/C14H12N2O6S/c17-14(22-10-11-6-2-1-3-7-11)15-23(20,21)13-9-5-4-8-12(13)16(18)19/h1-9H,10H2,(H,15,17)
InChIKeyBFQXFHUTPNBFSR-UHFFFAOYSA-N
XLogP2.21
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 benzyl N-(2-nitrophenyl)sulfonylcarbamate?
The IUPAC name of benzyl N-(2-nitrophenyl)sulfonylcarbamate (CID 10980593) is benzyl N-(2-nitrophenyl)sulfonylcarbamate.
What is the SMILES notation for benzyl N-(2-nitrophenyl)sulfonylcarbamate?
The canonical SMILES for benzyl N-(2-nitrophenyl)sulfonylcarbamate is O=C(NS(=O)(=O)c1ccccc1[N+](=O)[O-])OCc1ccccc1.
What is the InChIKey of benzyl N-(2-nitrophenyl)sulfonylcarbamate?
The InChIKey is BFQXFHUTPNBFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O6S/c17-14(22-10-11-6-2-1-3-7-11)15-23(20,21)13-9-5-4-8-12(13)16(18)19/h1-9H,10H2,(H,15,17).
What are the key properties of benzyl N-(2-nitrophenyl)sulfonylcarbamate?
benzyl N-(2-nitrophenyl)sulfonylcarbamate has a molecular weight of 336.33 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(2-nitrophenyl)sulfonylcarbamate is sourced from PubChem (CID 10980593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).