2-(2-chloro-5-methylphenoxy)-5-methylsulfonyl-3-nitrothiophene

C12H10ClNO5S2 — CID 133451233

IUPAC2-(2-chloro-5-methylphenoxy)-5-methylsulfonyl-3-nitrothiophene
SMILESCc1ccc(Cl)c(Oc2sc(S(C)(=O)=O)cc2[N+](=O)[O-])c1
InChIInChI=1S/C12H10ClNO5S2/c1-7-3-4-8(13)10(5-7)19-12-9(14(15)16)6-11(20-12)21(2,17)18/h3-6H,1-2H3
InChIKeyAKIQTUCZAZNBKZ-UHFFFAOYSA-N
MW347.80 g/mol
LogP3.81
Rot. Bonds4

About 2-(2-chloro-5-methylphenoxy)-5-methylsulfonyl-3-nitrothiophene

2-(2-chloro-5-methylphenoxy)-5-methylsulfonyl-3-nitrothiophene (PubChem CID 133451233) has the molecular formula C12H10ClNO5S2 and a molecular weight of 347.80 g/mol. Its IUPAC name is 2-(2-chloro-5-methylphenoxy)-5-methylsulfonyl-3-nitrothiophene.

Molecular Properties

Compound Name2-(2-chloro-5-methylphenoxy)-5-methylsulfonyl-3-nitrothiophene
PubChem CID133451233
Molecular FormulaC12H10ClNO5S2
Molecular Weight347.80 g/mol
Exact Mass346.97
IUPAC Name2-(2-chloro-5-methylphenoxy)-5-methylsulfonyl-3-nitrothiophene
SMILESCc1ccc(Cl)c(Oc2sc(S(C)(=O)=O)cc2[N+](=O)[O-])c1
InChIInChI=1S/C12H10ClNO5S2/c1-7-3-4-8(13)10(5-7)19-12-9(14(15)16)6-11(20-12)21(2,17)18/h3-6H,1-2H3
InChIKeyAKIQTUCZAZNBKZ-UHFFFAOYSA-N
XLogP3.81
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.81
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
2-(3-chloro-4-fluorophenoxy)-5-methylsulfonyl-3-nitrothiophene
CID 133451137
1-chloro-2-(2,4-dinitrophenoxy)-4-methylbenzene
CID 9111258
(2-chloro-5-methylphenyl) 2-methyl-3-nitrobenzenesulfonate
CID 35298150
(1R)-1-[5-(2,5-dichlorophenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942191
1-[4-(2-chloro-5-methylphenoxy)-2-nitrophenyl]ethanone
CID 104529848
2-(2-chloro-5-methylphenoxy)-5-nitrobenzenesulfonamide
CID 4851626
(1R)-1-[5-(5-bromo-2-chlorophenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942327
4-chloro-6-(2-chloro-5-methylphenoxy)-5-nitropyrimidine
CID 62101505
2,3,5-trichloro-6-(5-methyl-2-nitrophenoxy)pyridine
CID 102749610
4-(2-chloro-5-methylphenoxy)benzenesulfonamide
CID 43173861
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-methylphenoxy)-5-methylsulfonyl-3-nitrothiophene?
The IUPAC name of 2-(2-chloro-5-methylphenoxy)-5-methylsulfonyl-3-nitrothiophene (CID 133451233) is 2-(2-chloro-5-methylphenoxy)-5-methylsulfonyl-3-nitrothiophene.
What is the SMILES notation for 2-(2-chloro-5-methylphenoxy)-5-methylsulfonyl-3-nitrothiophene?
The canonical SMILES for 2-(2-chloro-5-methylphenoxy)-5-methylsulfonyl-3-nitrothiophene is Cc1ccc(Cl)c(Oc2sc(S(C)(=O)=O)cc2[N+](=O)[O-])c1.
What is the InChIKey of 2-(2-chloro-5-methylphenoxy)-5-methylsulfonyl-3-nitrothiophene?
The InChIKey is AKIQTUCZAZNBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO5S2/c1-7-3-4-8(13)10(5-7)19-12-9(14(15)16)6-11(20-12)21(2,17)18/h3-6H,1-2H3.
What are the key properties of 2-(2-chloro-5-methylphenoxy)-5-methylsulfonyl-3-nitrothiophene?
2-(2-chloro-5-methylphenoxy)-5-methylsulfonyl-3-nitrothiophene has a molecular weight of 347.80 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-methylphenoxy)-5-methylsulfonyl-3-nitrothiophene is sourced from PubChem (CID 133451233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).