2-(3-chloro-4-fluorophenoxy)-5-methylsulfonyl-3-nitrothiophene

C11H7ClFNO5S2 — CID 133451137

IUPAC2-(3-chloro-4-fluorophenoxy)-5-methylsulfonyl-3-nitrothiophene
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(Oc2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C11H7ClFNO5S2/c1-21(17,18)10-5-9(14(15)16)11(20-10)19-6-2-3-8(13)7(12)4-6/h2-5H,1H3
InChIKeyIIRKXJHUXKXKSL-UHFFFAOYSA-N
MW351.76 g/mol
LogP3.64
Rot. Bonds4

About 2-(3-chloro-4-fluorophenoxy)-5-methylsulfonyl-3-nitrothiophene

2-(3-chloro-4-fluorophenoxy)-5-methylsulfonyl-3-nitrothiophene (PubChem CID 133451137) has the molecular formula C11H7ClFNO5S2 and a molecular weight of 351.76 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenoxy)-5-methylsulfonyl-3-nitrothiophene.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenoxy)-5-methylsulfonyl-3-nitrothiophene
PubChem CID133451137
Molecular FormulaC11H7ClFNO5S2
Molecular Weight351.76 g/mol
Exact Mass350.94
IUPAC Name2-(3-chloro-4-fluorophenoxy)-5-methylsulfonyl-3-nitrothiophene
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(Oc2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C11H7ClFNO5S2/c1-21(17,18)10-5-9(14(15)16)11(20-10)19-6-2-3-8(13)7(12)4-6/h2-5H,1H3
InChIKeyIIRKXJHUXKXKSL-UHFFFAOYSA-N
XLogP3.64
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.76
LogP ≤ 53.64
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-(3,4-dichlorophenoxy)-5-methylsulfonyl-3-nitrothiophene
CID 133451171
1-[5-(3-chloro-4-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol
CID 115964643
2-(2-chloro-5-methylphenoxy)-5-methylsulfonyl-3-nitrothiophene
CID 133451233
4-(3-chloro-4-fluorophenoxy)-3-nitrobenzaldehyde
CID 9281846
2-chloro-4-(3-chloro-4-fluorophenoxy)-1-fluorobenzene
CID 69010329
1,2-dichloro-4-(4-methylsulfonyl-2-nitrophenoxy)benzene
CID 514866
1-[5-(4-fluoro-3-methylphenoxy)-4-nitrothiophen-2-yl]ethanone
CID 115964314
4-(bromomethyl)-1-(3-chloro-4-fluorophenoxy)-2-nitrobenzene
CID 107088558
(4-fluoro-3-nitrophenyl) methanesulfonate
CID 134128564
2-fluoro-4-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile
CID 103942344
N-(3-fluoro-4-methylphenyl)-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133451202
[3-(3-chloro-4-fluorophenoxy)-5-nitrophenyl]hydrazine
CID 80921755

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenoxy)-5-methylsulfonyl-3-nitrothiophene?
The IUPAC name of 2-(3-chloro-4-fluorophenoxy)-5-methylsulfonyl-3-nitrothiophene (CID 133451137) is 2-(3-chloro-4-fluorophenoxy)-5-methylsulfonyl-3-nitrothiophene.
What is the SMILES notation for 2-(3-chloro-4-fluorophenoxy)-5-methylsulfonyl-3-nitrothiophene?
The canonical SMILES for 2-(3-chloro-4-fluorophenoxy)-5-methylsulfonyl-3-nitrothiophene is CS(=O)(=O)c1cc([N+](=O)[O-])c(Oc2ccc(F)c(Cl)c2)s1.
What is the InChIKey of 2-(3-chloro-4-fluorophenoxy)-5-methylsulfonyl-3-nitrothiophene?
The InChIKey is IIRKXJHUXKXKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClFNO5S2/c1-21(17,18)10-5-9(14(15)16)11(20-10)19-6-2-3-8(13)7(12)4-6/h2-5H,1H3.
What are the key properties of 2-(3-chloro-4-fluorophenoxy)-5-methylsulfonyl-3-nitrothiophene?
2-(3-chloro-4-fluorophenoxy)-5-methylsulfonyl-3-nitrothiophene has a molecular weight of 351.76 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenoxy)-5-methylsulfonyl-3-nitrothiophene is sourced from PubChem (CID 133451137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).