2-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-1,3-dioxolane

C16H15NO6S — CID 1476497

IUPAC2-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-1,3-dioxolane
SMILESO=[N+]([O-])c1ccc(C2OCCO2)cc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H15NO6S/c18-17(19)15-7-6-12(16-22-8-9-23-16)10-13(15)11-24(20,21)14-4-2-1-3-5-14/h1-7,10,16H,8-9,11H2
InChIKeyDMJUHYKQMRYMBP-UHFFFAOYSA-N
MW349.36 g/mol
LogP2.61
Rot. Bonds5

About 2-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-1,3-dioxolane

2-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-1,3-dioxolane (PubChem CID 1476497) has the molecular formula C16H15NO6S and a molecular weight of 349.36 g/mol. Its IUPAC name is 2-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-1,3-dioxolane
PubChem CID1476497
Molecular FormulaC16H15NO6S
Molecular Weight349.36 g/mol
Exact Mass349.06
IUPAC Name2-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-1,3-dioxolane
SMILESO=[N+]([O-])c1ccc(C2OCCO2)cc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H15NO6S/c18-17(19)15-7-6-12(16-22-8-9-23-16)10-13(15)11-24(20,21)14-4-2-1-3-5-14/h1-7,10,16H,8-9,11H2
InChIKeyDMJUHYKQMRYMBP-UHFFFAOYSA-N
XLogP2.61
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.61
H-Bond Donors ≤ 50
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 2-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-1,3-dioxolane?
The IUPAC name of 2-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-1,3-dioxolane (CID 1476497) is 2-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-1,3-dioxolane.
What is the SMILES notation for 2-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-1,3-dioxolane?
The canonical SMILES for 2-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-1,3-dioxolane is O=[N+]([O-])c1ccc(C2OCCO2)cc1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-1,3-dioxolane?
The InChIKey is DMJUHYKQMRYMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6S/c18-17(19)15-7-6-12(16-22-8-9-23-16)10-13(15)11-24(20,21)14-4-2-1-3-5-14/h1-7,10,16H,8-9,11H2.
What are the key properties of 2-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-1,3-dioxolane?
2-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-1,3-dioxolane has a molecular weight of 349.36 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-1,3-dioxolane is sourced from PubChem (CID 1476497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).