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

C10H11NO6S — CID 101096100

IUPAC2-[(4-nitrophenyl)sulfonylmethyl]-1,3-dioxolane
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)CC2OCCO2)cc1
InChIInChI=1S/C10H11NO6S/c12-11(13)8-1-3-9(4-2-8)18(14,15)7-10-16-5-6-17-10/h1-4,10H,5-7H2
InChIKeyUOWDPOHJGXRAPQ-UHFFFAOYSA-N
MW273.27 g/mol
LogP0.74
Rot. Bonds4

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

2-[(4-nitrophenyl)sulfonylmethyl]-1,3-dioxolane (PubChem CID 101096100) has the molecular formula C10H11NO6S and a molecular weight of 273.27 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)sulfonylmethyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[(4-nitrophenyl)sulfonylmethyl]-1,3-dioxolane
PubChem CID101096100
Molecular FormulaC10H11NO6S
Molecular Weight273.27 g/mol
Exact Mass273.03
IUPAC Name2-[(4-nitrophenyl)sulfonylmethyl]-1,3-dioxolane
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)CC2OCCO2)cc1
InChIInChI=1S/C10H11NO6S/c12-11(13)8-1-3-9(4-2-8)18(14,15)7-10-16-5-6-17-10/h1-4,10H,5-7H2
InChIKeyUOWDPOHJGXRAPQ-UHFFFAOYSA-N
XLogP0.74
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 50.74
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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Related Compounds

4-[(4-nitrophenyl)sulfonylmethyl]oxane
CID 137476905
3-[(4-nitrophenyl)sulfonylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
CID 152768724
2-(4-nitrophenyl)sulfonyl-1-(oxolan-3-yl)ethanone
CID 104756124
1-[6-[(4-nitrophenyl)sulfonylmethyl]cyclohexen-1-yl]ethanone
CID 12997226
4-nitrobenzenesulfonic acid
CID 160847002
5-[(4-nitrophenyl)sulfonylmethyl]thiophene-2-carboxylic acid
CID 63377751
5-(4-nitrophenyl)sulfonylpentan-1-ol
CID 54361734
1-methyl-4-[(4-nitrophenyl)methylsulfonyl]benzene
CID 800082
oxolan-2-ylmethyl 4-nitrobenzenesulfonate
CID 2827480
oxolan-2-ylmethyl (2S)-2-(4-nitrophenyl)sulfonyloxypropanoate
CID 88611397
1-(3-bromopropylsulfonyl)-4-nitrobenzene
CID 43439252
4-[1-(4-nitrophenyl)sulfonylpropan-2-yl]morpholine
CID 2928740

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)sulfonylmethyl]-1,3-dioxolane?
The IUPAC name of 2-[(4-nitrophenyl)sulfonylmethyl]-1,3-dioxolane (CID 101096100) is 2-[(4-nitrophenyl)sulfonylmethyl]-1,3-dioxolane.
What is the SMILES notation for 2-[(4-nitrophenyl)sulfonylmethyl]-1,3-dioxolane?
The canonical SMILES for 2-[(4-nitrophenyl)sulfonylmethyl]-1,3-dioxolane is O=[N+]([O-])c1ccc(S(=O)(=O)CC2OCCO2)cc1.
What is the InChIKey of 2-[(4-nitrophenyl)sulfonylmethyl]-1,3-dioxolane?
The InChIKey is UOWDPOHJGXRAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO6S/c12-11(13)8-1-3-9(4-2-8)18(14,15)7-10-16-5-6-17-10/h1-4,10H,5-7H2.
What are the key properties of 2-[(4-nitrophenyl)sulfonylmethyl]-1,3-dioxolane?
2-[(4-nitrophenyl)sulfonylmethyl]-1,3-dioxolane has a molecular weight of 273.27 g/mol, XLogP of 0.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)sulfonylmethyl]-1,3-dioxolane is sourced from PubChem (CID 101096100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).