1-[3-methoxy-4-(4-methylsulfonyl-2-nitrophenoxy)phenyl]ethanone

C16H15NO7S — CID 9112487

IUPAC1-[3-methoxy-4-(4-methylsulfonyl-2-nitrophenoxy)phenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1Oc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15NO7S/c1-10(18)11-4-6-15(16(8-11)23-2)24-14-7-5-12(25(3,21)22)9-13(14)17(19)20/h4-9H,1-3H3
InChIKeyRCWUTBVTCBUMTF-UHFFFAOYSA-N
MW365.36 g/mol
LogP3.00
Rot. Bonds6

About 1-[3-methoxy-4-(4-methylsulfonyl-2-nitrophenoxy)phenyl]ethanone

1-[3-methoxy-4-(4-methylsulfonyl-2-nitrophenoxy)phenyl]ethanone (PubChem CID 9112487) has the molecular formula C16H15NO7S and a molecular weight of 365.36 g/mol. Its IUPAC name is 1-[3-methoxy-4-(4-methylsulfonyl-2-nitrophenoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-methoxy-4-(4-methylsulfonyl-2-nitrophenoxy)phenyl]ethanone
PubChem CID9112487
Molecular FormulaC16H15NO7S
Molecular Weight365.36 g/mol
Exact Mass365.06
IUPAC Name1-[3-methoxy-4-(4-methylsulfonyl-2-nitrophenoxy)phenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1Oc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15NO7S/c1-10(18)11-4-6-15(16(8-11)23-2)24-14-7-5-12(25(3,21)22)9-13(14)17(19)20/h4-9H,1-3H3
InChIKeyRCWUTBVTCBUMTF-UHFFFAOYSA-N
XLogP3.00
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-[4-(4-acetyl-2-methoxyphenoxy)-3-nitrophenyl]ethanone
CID 9112488
1-(2-methoxyphenoxy)-4-methylsulfonyl-2-nitrobenzene
CID 66999029
4-(4-acetyl-2-nitrophenoxy)-3-nitrobenzenesulfonamide
CID 33381315
methyl 4-(4-methylsulfonyl-2-nitrophenoxy)benzoate
CID 9280990
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990
1-[3-nitro-4-(2-nitrophenoxy)phenyl]ethanone
CID 9279079
4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoic acid
CID 2405242
(4-acetyl-2-methoxyphenyl) 4-chloro-2-nitrobenzenesulfonate
CID 55565422
(4-acetyl-2-methoxyphenyl) 2-methyl-6-nitrobenzenesulfonate
CID 55908737
methyl 3-(4-methylsulfonyl-2-nitrophenoxy)benzoate
CID 7963220
1-[4-(4-methoxy-3-nitrophenoxy)phenyl]ethanone
CID 103201761
4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-(2-methylsulfonylphenyl)benzamide
CID 55474791

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-(4-methylsulfonyl-2-nitrophenoxy)phenyl]ethanone?
The IUPAC name of 1-[3-methoxy-4-(4-methylsulfonyl-2-nitrophenoxy)phenyl]ethanone (CID 9112487) is 1-[3-methoxy-4-(4-methylsulfonyl-2-nitrophenoxy)phenyl]ethanone.
What is the SMILES notation for 1-[3-methoxy-4-(4-methylsulfonyl-2-nitrophenoxy)phenyl]ethanone?
The canonical SMILES for 1-[3-methoxy-4-(4-methylsulfonyl-2-nitrophenoxy)phenyl]ethanone is COc1cc(C(C)=O)ccc1Oc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 1-[3-methoxy-4-(4-methylsulfonyl-2-nitrophenoxy)phenyl]ethanone?
The InChIKey is RCWUTBVTCBUMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO7S/c1-10(18)11-4-6-15(16(8-11)23-2)24-14-7-5-12(25(3,21)22)9-13(14)17(19)20/h4-9H,1-3H3.
What are the key properties of 1-[3-methoxy-4-(4-methylsulfonyl-2-nitrophenoxy)phenyl]ethanone?
1-[3-methoxy-4-(4-methylsulfonyl-2-nitrophenoxy)phenyl]ethanone has a molecular weight of 365.36 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-4-(4-methylsulfonyl-2-nitrophenoxy)phenyl]ethanone is sourced from PubChem (CID 9112487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).