2-chloro-1-[3-(2,2-dimethylpropylsulfonyl)phenoxy]-4-nitrobenzene

C17H18ClNO5S — CID 68670659

IUPAC2-chloro-1-[3-(2,2-dimethylpropylsulfonyl)phenoxy]-4-nitrobenzene
SMILESCC(C)(C)CS(=O)(=O)c1cccc(Oc2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C17H18ClNO5S/c1-17(2,3)11-25(22,23)14-6-4-5-13(10-14)24-16-8-7-12(19(20)21)9-15(16)18/h4-10H,11H2,1-3H3
InChIKeyDOWAGCPHPUXYOY-UHFFFAOYSA-N
MW383.85 g/mol
LogP4.86
Rot. Bonds5

About 2-chloro-1-[3-(2,2-dimethylpropylsulfonyl)phenoxy]-4-nitrobenzene

2-chloro-1-[3-(2,2-dimethylpropylsulfonyl)phenoxy]-4-nitrobenzene (PubChem CID 68670659) has the molecular formula C17H18ClNO5S and a molecular weight of 383.85 g/mol. Its IUPAC name is 2-chloro-1-[3-(2,2-dimethylpropylsulfonyl)phenoxy]-4-nitrobenzene.

Molecular Properties

Compound Name2-chloro-1-[3-(2,2-dimethylpropylsulfonyl)phenoxy]-4-nitrobenzene
PubChem CID68670659
Molecular FormulaC17H18ClNO5S
Molecular Weight383.85 g/mol
Exact Mass383.06
IUPAC Name2-chloro-1-[3-(2,2-dimethylpropylsulfonyl)phenoxy]-4-nitrobenzene
SMILESCC(C)(C)CS(=O)(=O)c1cccc(Oc2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C17H18ClNO5S/c1-17(2,3)11-25(22,23)14-6-4-5-13(10-14)24-16-8-7-12(19(20)21)9-15(16)18/h4-10H,11H2,1-3H3
InChIKeyDOWAGCPHPUXYOY-UHFFFAOYSA-N
XLogP4.86
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.85
LogP ≤ 54.86
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'}

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Related Compounds

2-chloro-4-nitro-1-(3-propan-2-ylsulfonylphenoxy)benzene
CID 68669196
2-chloro-1-[3-(2-methylpropylsulfanyl)phenoxy]-4-nitrobenzene
CID 68669757
tert-butyl N-[3-(2-chloro-4-nitrophenoxy)phenyl]carbamate
CID 165179916
3-(2-chloro-4-nitrophenoxy)-N-(2-cyanopropan-2-yl)benzamide
CID 68668962
2-chloro-1-(4-methylphenoxy)-4-nitrobenzene
CID 2210667
1,3-dichloro-2-(2-chloro-4-nitrophenoxy)benzene
CID 2794565
1,3-dichloro-2-(2-chloro-4-nitrophenoxy)-5-methylsulfonylbenzene
CID 59982347
3-chloro-4-(4-nitrophenoxy)benzenesulfonyl chloride
CID 12505133
3-chloro-4-(3-nitrophenoxy)benzaldehyde
CID 81151682
2-(chloromethyl)-1-(3-chlorophenoxy)-4-nitrobenzene
CID 28964841
2-chloro-4-nitro-1-[2-(3-nitrophenoxy)ethoxy]benzene
CID 52617910
2-(chloromethyl)-4-nitro-1-(3-propan-2-ylphenoxy)benzene
CID 28964769

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[3-(2,2-dimethylpropylsulfonyl)phenoxy]-4-nitrobenzene?
The IUPAC name of 2-chloro-1-[3-(2,2-dimethylpropylsulfonyl)phenoxy]-4-nitrobenzene (CID 68670659) is 2-chloro-1-[3-(2,2-dimethylpropylsulfonyl)phenoxy]-4-nitrobenzene.
What is the SMILES notation for 2-chloro-1-[3-(2,2-dimethylpropylsulfonyl)phenoxy]-4-nitrobenzene?
The canonical SMILES for 2-chloro-1-[3-(2,2-dimethylpropylsulfonyl)phenoxy]-4-nitrobenzene is CC(C)(C)CS(=O)(=O)c1cccc(Oc2ccc([N+](=O)[O-])cc2Cl)c1.
What is the InChIKey of 2-chloro-1-[3-(2,2-dimethylpropylsulfonyl)phenoxy]-4-nitrobenzene?
The InChIKey is DOWAGCPHPUXYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO5S/c1-17(2,3)11-25(22,23)14-6-4-5-13(10-14)24-16-8-7-12(19(20)21)9-15(16)18/h4-10H,11H2,1-3H3.
What are the key properties of 2-chloro-1-[3-(2,2-dimethylpropylsulfonyl)phenoxy]-4-nitrobenzene?
2-chloro-1-[3-(2,2-dimethylpropylsulfonyl)phenoxy]-4-nitrobenzene has a molecular weight of 383.85 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[3-(2,2-dimethylpropylsulfonyl)phenoxy]-4-nitrobenzene is sourced from PubChem (CID 68670659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).