2-chloro-4-nitro-1-(3-propan-2-ylsulfonylphenoxy)benzene

C15H14ClNO5S — CID 68669196

IUPAC2-chloro-4-nitro-1-(3-propan-2-ylsulfonylphenoxy)benzene
SMILESCC(C)S(=O)(=O)c1cccc(Oc2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C15H14ClNO5S/c1-10(2)23(20,21)13-5-3-4-12(9-13)22-15-7-6-11(17(18)19)8-14(15)16/h3-10H,1-2H3
InChIKeyOWDWRNCSNSSLBP-UHFFFAOYSA-N
MW355.80 g/mol
LogP4.22
Rot. Bonds5

About 2-chloro-4-nitro-1-(3-propan-2-ylsulfonylphenoxy)benzene

2-chloro-4-nitro-1-(3-propan-2-ylsulfonylphenoxy)benzene (PubChem CID 68669196) has the molecular formula C15H14ClNO5S and a molecular weight of 355.80 g/mol. Its IUPAC name is 2-chloro-4-nitro-1-(3-propan-2-ylsulfonylphenoxy)benzene.

Molecular Properties

Compound Name2-chloro-4-nitro-1-(3-propan-2-ylsulfonylphenoxy)benzene
PubChem CID68669196
Molecular FormulaC15H14ClNO5S
Molecular Weight355.80 g/mol
Exact Mass355.03
IUPAC Name2-chloro-4-nitro-1-(3-propan-2-ylsulfonylphenoxy)benzene
SMILESCC(C)S(=O)(=O)c1cccc(Oc2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C15H14ClNO5S/c1-10(2)23(20,21)13-5-3-4-12(9-13)22-15-7-6-11(17(18)19)8-14(15)16/h3-10H,1-2H3
InChIKeyOWDWRNCSNSSLBP-UHFFFAOYSA-N
XLogP4.22
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.80
LogP ≤ 54.22
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-1-[3-(2,2-dimethylpropylsulfonyl)phenoxy]-4-nitrobenzene
CID 68670659
2-chloro-1-[3-(2-methylpropylsulfanyl)phenoxy]-4-nitrobenzene
CID 68669757
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-[4-(2-chloro-4-nitrophenoxy)phenoxy]propanoic acid
CID 70626116
1-nitro-4-propan-2-ylsulfonylbenzene
CID 4228077
2-(chloromethyl)-4-nitro-1-(3-propan-2-ylphenoxy)benzene
CID 28964769
tert-butyl N-[3-(2-chloro-4-nitrophenoxy)phenyl]carbamate
CID 165179916
N-(4-acetamidophenyl)-3-(2-chloro-4-nitrophenoxy)benzamide
CID 3859020

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-1-(3-propan-2-ylsulfonylphenoxy)benzene?
The IUPAC name of 2-chloro-4-nitro-1-(3-propan-2-ylsulfonylphenoxy)benzene (CID 68669196) is 2-chloro-4-nitro-1-(3-propan-2-ylsulfonylphenoxy)benzene.
What is the SMILES notation for 2-chloro-4-nitro-1-(3-propan-2-ylsulfonylphenoxy)benzene?
The canonical SMILES for 2-chloro-4-nitro-1-(3-propan-2-ylsulfonylphenoxy)benzene is CC(C)S(=O)(=O)c1cccc(Oc2ccc([N+](=O)[O-])cc2Cl)c1.
What is the InChIKey of 2-chloro-4-nitro-1-(3-propan-2-ylsulfonylphenoxy)benzene?
The InChIKey is OWDWRNCSNSSLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO5S/c1-10(2)23(20,21)13-5-3-4-12(9-13)22-15-7-6-11(17(18)19)8-14(15)16/h3-10H,1-2H3.
What are the key properties of 2-chloro-4-nitro-1-(3-propan-2-ylsulfonylphenoxy)benzene?
2-chloro-4-nitro-1-(3-propan-2-ylsulfonylphenoxy)benzene has a molecular weight of 355.80 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-1-(3-propan-2-ylsulfonylphenoxy)benzene is sourced from PubChem (CID 68669196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).