2,3-dihydro-1H-inden-5-yl 2-nitrobenzenesulfonate

C15H13NO5S — CID 46799810

IUPAC2,3-dihydro-1H-inden-5-yl 2-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)Oc1ccc2c(c1)CCC2
InChIInChI=1S/C15H13NO5S/c17-16(18)14-6-1-2-7-15(14)22(19,20)21-13-9-8-11-4-3-5-12(11)10-13/h1-2,6-10H,3-5H2
InChIKeyWVIJRNGKHXFHMB-UHFFFAOYSA-N
MW319.34 g/mol
LogP2.85
Rot. Bonds4

About 2,3-dihydro-1H-inden-5-yl 2-nitrobenzenesulfonate

2,3-dihydro-1H-inden-5-yl 2-nitrobenzenesulfonate (PubChem CID 46799810) has the molecular formula C15H13NO5S and a molecular weight of 319.34 g/mol. Its IUPAC name is 2,3-dihydro-1H-inden-5-yl 2-nitrobenzenesulfonate.

Molecular Properties

Compound Name2,3-dihydro-1H-inden-5-yl 2-nitrobenzenesulfonate
PubChem CID46799810
Molecular FormulaC15H13NO5S
Molecular Weight319.34 g/mol
Exact Mass319.05
IUPAC Name2,3-dihydro-1H-inden-5-yl 2-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)Oc1ccc2c(c1)CCC2
InChIInChI=1S/C15H13NO5S/c17-16(18)14-6-1-2-7-15(14)22(19,20)21-13-9-8-11-4-3-5-12(11)10-13/h1-2,6-10H,3-5H2
InChIKeyWVIJRNGKHXFHMB-UHFFFAOYSA-N
XLogP2.85
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.85
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 2,3-dihydro-1H-inden-5-yl 2-nitrobenzenesulfonate?
The IUPAC name of 2,3-dihydro-1H-inden-5-yl 2-nitrobenzenesulfonate (CID 46799810) is 2,3-dihydro-1H-inden-5-yl 2-nitrobenzenesulfonate.
What is the SMILES notation for 2,3-dihydro-1H-inden-5-yl 2-nitrobenzenesulfonate?
The canonical SMILES for 2,3-dihydro-1H-inden-5-yl 2-nitrobenzenesulfonate is O=[N+]([O-])c1ccccc1S(=O)(=O)Oc1ccc2c(c1)CCC2.
What is the InChIKey of 2,3-dihydro-1H-inden-5-yl 2-nitrobenzenesulfonate?
The InChIKey is WVIJRNGKHXFHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5S/c17-16(18)14-6-1-2-7-15(14)22(19,20)21-13-9-8-11-4-3-5-12(11)10-13/h1-2,6-10H,3-5H2.
What are the key properties of 2,3-dihydro-1H-inden-5-yl 2-nitrobenzenesulfonate?
2,3-dihydro-1H-inden-5-yl 2-nitrobenzenesulfonate has a molecular weight of 319.34 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-inden-5-yl 2-nitrobenzenesulfonate is sourced from PubChem (CID 46799810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).