2-[4-(benzenesulfonylmethyl)-2-chloro-5-nitrophenyl]-1,3-dioxolane

C16H14ClNO6S — CID 135053246

IUPAC2-[4-(benzenesulfonylmethyl)-2-chloro-5-nitrophenyl]-1,3-dioxolane
SMILESO=[N+]([O-])c1cc(C2OCCO2)c(Cl)cc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H14ClNO6S/c17-14-8-11(10-25(21,22)12-4-2-1-3-5-12)15(18(19)20)9-13(14)16-23-6-7-24-16/h1-5,8-9,16H,6-7,10H2
InChIKeyVJDJPNUPHIFYTF-UHFFFAOYSA-N
MW383.81 g/mol
LogP3.27
Rot. Bonds5

About 2-[4-(benzenesulfonylmethyl)-2-chloro-5-nitrophenyl]-1,3-dioxolane

2-[4-(benzenesulfonylmethyl)-2-chloro-5-nitrophenyl]-1,3-dioxolane (PubChem CID 135053246) has the molecular formula C16H14ClNO6S and a molecular weight of 383.81 g/mol. Its IUPAC name is 2-[4-(benzenesulfonylmethyl)-2-chloro-5-nitrophenyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[4-(benzenesulfonylmethyl)-2-chloro-5-nitrophenyl]-1,3-dioxolane
PubChem CID135053246
Molecular FormulaC16H14ClNO6S
Molecular Weight383.81 g/mol
Exact Mass383.02
IUPAC Name2-[4-(benzenesulfonylmethyl)-2-chloro-5-nitrophenyl]-1,3-dioxolane
SMILESO=[N+]([O-])c1cc(C2OCCO2)c(Cl)cc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H14ClNO6S/c17-14-8-11(10-25(21,22)12-4-2-1-3-5-12)15(18(19)20)9-13(14)16-23-6-7-24-16/h1-5,8-9,16H,6-7,10H2
InChIKeyVJDJPNUPHIFYTF-UHFFFAOYSA-N
XLogP3.27
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.81
LogP ≤ 53.27
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

2-(benzenesulfonylmethyl)-4-chloro-1-nitrobenzene
CID 2324900
1-(benzenesulfonylmethyl)-2-chloro-4-nitrobenzene
CID 13256956
2-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-2-methyl-1,3-dioxolane
CID 1476501
2-(benzenesulfonylmethyl)-1-chloro-3-nitrobenzene
CID 13256980
4-(benzenesulfonylmethyl)-2-chloro-5-nitro-1,3-thiazole
CID 134908307
(E)-3-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-2-methylprop-2-enoic acid
CID 68679306
4-[(2-nitrophenyl)methylsulfonyl]aniline
CID 61368787
4-(benzenesulfonylmethyl)-1-(2,4-dichlorophenoxy)-2-nitrobenzene
CID 2743856
4-(benzenesulfonylmethyl)-1,2-dichlorobenzene
CID 10968615
3-(benzenesulfonylmethyl)-4-chloroaniline
CID 43382284
1-(benzenesulfonylmethyl)-2-methylsulfonyl-4-nitrobenzene
CID 13256966
2-(benzenesulfonylmethyl)-1-bromo-3-nitrobenzene
CID 13256982

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonylmethyl)-2-chloro-5-nitrophenyl]-1,3-dioxolane?
The IUPAC name of 2-[4-(benzenesulfonylmethyl)-2-chloro-5-nitrophenyl]-1,3-dioxolane (CID 135053246) is 2-[4-(benzenesulfonylmethyl)-2-chloro-5-nitrophenyl]-1,3-dioxolane.
What is the SMILES notation for 2-[4-(benzenesulfonylmethyl)-2-chloro-5-nitrophenyl]-1,3-dioxolane?
The canonical SMILES for 2-[4-(benzenesulfonylmethyl)-2-chloro-5-nitrophenyl]-1,3-dioxolane is O=[N+]([O-])c1cc(C2OCCO2)c(Cl)cc1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[4-(benzenesulfonylmethyl)-2-chloro-5-nitrophenyl]-1,3-dioxolane?
The InChIKey is VJDJPNUPHIFYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO6S/c17-14-8-11(10-25(21,22)12-4-2-1-3-5-12)15(18(19)20)9-13(14)16-23-6-7-24-16/h1-5,8-9,16H,6-7,10H2.
What are the key properties of 2-[4-(benzenesulfonylmethyl)-2-chloro-5-nitrophenyl]-1,3-dioxolane?
2-[4-(benzenesulfonylmethyl)-2-chloro-5-nitrophenyl]-1,3-dioxolane has a molecular weight of 383.81 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonylmethyl)-2-chloro-5-nitrophenyl]-1,3-dioxolane is sourced from PubChem (CID 135053246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).