1-(2-chloro-4-fluorophenoxy)-3-methylsulfonyl-2-nitrobenzene

C13H9ClFNO5S — CID 133392983

IUPAC1-(2-chloro-4-fluorophenoxy)-3-methylsulfonyl-2-nitrobenzene
SMILESCS(=O)(=O)c1cccc(Oc2ccc(F)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H9ClFNO5S/c1-22(19,20)12-4-2-3-11(13(12)16(17)18)21-10-6-5-8(15)7-9(10)14/h2-7H,1H3
InChIKeyPEAMHRBKJIUOPR-UHFFFAOYSA-N
MW345.74 g/mol
LogP3.58
Rot. Bonds4

About 1-(2-chloro-4-fluorophenoxy)-3-methylsulfonyl-2-nitrobenzene

1-(2-chloro-4-fluorophenoxy)-3-methylsulfonyl-2-nitrobenzene (PubChem CID 133392983) has the molecular formula C13H9ClFNO5S and a molecular weight of 345.74 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenoxy)-3-methylsulfonyl-2-nitrobenzene.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenoxy)-3-methylsulfonyl-2-nitrobenzene
PubChem CID133392983
Molecular FormulaC13H9ClFNO5S
Molecular Weight345.74 g/mol
Exact Mass344.99
IUPAC Name1-(2-chloro-4-fluorophenoxy)-3-methylsulfonyl-2-nitrobenzene
SMILESCS(=O)(=O)c1cccc(Oc2ccc(F)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H9ClFNO5S/c1-22(19,20)12-4-2-3-11(13(12)16(17)18)21-10-6-5-8(15)7-9(10)14/h2-7H,1H3
InChIKeyPEAMHRBKJIUOPR-UHFFFAOYSA-N
XLogP3.58
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.74
LogP ≤ 53.58
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

[3-(2-chloro-4-fluorophenoxy)-2-nitrophenyl]hydrazine
CID 80918331
1-(2-chloro-4-nitrophenoxy)-3-fluoro-2-nitrobenzene
CID 62665251
1-(4-benzylphenoxy)-3-methylsulfonyl-2-nitrobenzene
CID 133393862
1-chloro-3-(4-methylsulfonylphenoxy)-2-nitrobenzene
CID 104835375
1-[2-chloro-4-(chloromethyl)phenoxy]-3-methyl-2-nitrobenzene
CID 81152391
5-fluoro-2-(3-methyl-2-nitrophenoxy)benzaldehyde
CID 61038190
3-chloro-4-(3-methyl-2-nitrophenoxy)benzoic acid
CID 63090546
1-(3-fluoro-2-nitrophenoxy)-2,3,5-trimethylbenzene
CID 62663989
(5-fluoro-2-nitrophenyl) 2-chlorobenzenesulfonate
CID 26949065
4-(2-chloro-4-fluorophenoxy)-3-nitrobenzoic acid
CID 45444223
1-methyl-3-(4-methylsulfonyl-2-nitrophenoxy)-2-nitrobenzene
CID 133391416
1-(3-chloro-2-nitrophenoxy)-2-methyl-3-nitrobenzene
CID 104835380

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenoxy)-3-methylsulfonyl-2-nitrobenzene?
The IUPAC name of 1-(2-chloro-4-fluorophenoxy)-3-methylsulfonyl-2-nitrobenzene (CID 133392983) is 1-(2-chloro-4-fluorophenoxy)-3-methylsulfonyl-2-nitrobenzene.
What is the SMILES notation for 1-(2-chloro-4-fluorophenoxy)-3-methylsulfonyl-2-nitrobenzene?
The canonical SMILES for 1-(2-chloro-4-fluorophenoxy)-3-methylsulfonyl-2-nitrobenzene is CS(=O)(=O)c1cccc(Oc2ccc(F)cc2Cl)c1[N+](=O)[O-].
What is the InChIKey of 1-(2-chloro-4-fluorophenoxy)-3-methylsulfonyl-2-nitrobenzene?
The InChIKey is PEAMHRBKJIUOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFNO5S/c1-22(19,20)12-4-2-3-11(13(12)16(17)18)21-10-6-5-8(15)7-9(10)14/h2-7H,1H3.
What are the key properties of 1-(2-chloro-4-fluorophenoxy)-3-methylsulfonyl-2-nitrobenzene?
1-(2-chloro-4-fluorophenoxy)-3-methylsulfonyl-2-nitrobenzene has a molecular weight of 345.74 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenoxy)-3-methylsulfonyl-2-nitrobenzene is sourced from PubChem (CID 133392983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).