naphthalen-2-yl 4-nitrobenzenesulfonate

C16H11NO5S — CID 3089488

IUPACnaphthalen-2-yl 4-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Oc2ccc3ccccc3c2)cc1
InChIInChI=1S/C16H11NO5S/c18-17(19)14-6-9-16(10-7-14)23(20,21)22-15-8-5-12-3-1-2-4-13(12)11-15/h1-11H
InChIKeyVMBNNBSNKNHLIT-UHFFFAOYSA-N
MW329.33 g/mol
LogP3.52
Rot. Bonds4

About naphthalen-2-yl 4-nitrobenzenesulfonate

naphthalen-2-yl 4-nitrobenzenesulfonate (PubChem CID 3089488) has the molecular formula C16H11NO5S and a molecular weight of 329.33 g/mol. Its IUPAC name is naphthalen-2-yl 4-nitrobenzenesulfonate.

Molecular Properties

Compound Namenaphthalen-2-yl 4-nitrobenzenesulfonate
PubChem CID3089488
Molecular FormulaC16H11NO5S
Molecular Weight329.33 g/mol
Exact Mass329.04
IUPAC Namenaphthalen-2-yl 4-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Oc2ccc3ccccc3c2)cc1
InChIInChI=1S/C16H11NO5S/c18-17(19)14-6-9-16(10-7-14)23(20,21)22-15-8-5-12-3-1-2-4-13(12)11-15/h1-11H
InChIKeyVMBNNBSNKNHLIT-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 4-nitrobenzenesulfonate?
The IUPAC name of naphthalen-2-yl 4-nitrobenzenesulfonate (CID 3089488) is naphthalen-2-yl 4-nitrobenzenesulfonate.
What is the SMILES notation for naphthalen-2-yl 4-nitrobenzenesulfonate?
The canonical SMILES for naphthalen-2-yl 4-nitrobenzenesulfonate is O=[N+]([O-])c1ccc(S(=O)(=O)Oc2ccc3ccccc3c2)cc1.
What is the InChIKey of naphthalen-2-yl 4-nitrobenzenesulfonate?
The InChIKey is VMBNNBSNKNHLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO5S/c18-17(19)14-6-9-16(10-7-14)23(20,21)22-15-8-5-12-3-1-2-4-13(12)11-15/h1-11H.
What are the key properties of naphthalen-2-yl 4-nitrobenzenesulfonate?
naphthalen-2-yl 4-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 4-nitrobenzenesulfonate is sourced from PubChem (CID 3089488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).