naphthalen-2-yl 2-nitrobenzenesulfonate

C16H11NO5S — CID 40563113

IUPACnaphthalen-2-yl 2-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C16H11NO5S/c18-17(19)15-7-3-4-8-16(15)23(20,21)22-14-10-9-12-5-1-2-6-13(12)11-14/h1-11H
InChIKeyMMLVJPFKORGGOR-UHFFFAOYSA-N
MW329.33 g/mol
LogP3.52
Rot. Bonds4

About naphthalen-2-yl 2-nitrobenzenesulfonate

naphthalen-2-yl 2-nitrobenzenesulfonate (PubChem CID 40563113) has the molecular formula C16H11NO5S and a molecular weight of 329.33 g/mol. Its IUPAC name is naphthalen-2-yl 2-nitrobenzenesulfonate.

Molecular Properties

Compound Namenaphthalen-2-yl 2-nitrobenzenesulfonate
PubChem CID40563113
Molecular FormulaC16H11NO5S
Molecular Weight329.33 g/mol
Exact Mass329.04
IUPAC Namenaphthalen-2-yl 2-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C16H11NO5S/c18-17(19)15-7-3-4-8-16(15)23(20,21)22-14-10-9-12-5-1-2-6-13(12)11-14/h1-11H
InChIKeyMMLVJPFKORGGOR-UHFFFAOYSA-N
XLogP3.52
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl 2-nitrobenzenesulfonate?
The IUPAC name of naphthalen-2-yl 2-nitrobenzenesulfonate (CID 40563113) is naphthalen-2-yl 2-nitrobenzenesulfonate.
What is the SMILES notation for naphthalen-2-yl 2-nitrobenzenesulfonate?
The canonical SMILES for naphthalen-2-yl 2-nitrobenzenesulfonate is O=[N+]([O-])c1ccccc1S(=O)(=O)Oc1ccc2ccccc2c1.
What is the InChIKey of naphthalen-2-yl 2-nitrobenzenesulfonate?
The InChIKey is MMLVJPFKORGGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO5S/c18-17(19)15-7-3-4-8-16(15)23(20,21)22-14-10-9-12-5-1-2-6-13(12)11-14/h1-11H.
What are the key properties of naphthalen-2-yl 2-nitrobenzenesulfonate?
naphthalen-2-yl 2-nitrobenzenesulfonate has a molecular weight of 329.33 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl 2-nitrobenzenesulfonate is sourced from PubChem (CID 40563113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).