(4-acetyl-2-methoxyphenyl) 2-methyl-6-nitrobenzenesulfonate

C16H15NO7S — CID 55908737

IUPAC(4-acetyl-2-methoxyphenyl) 2-methyl-6-nitrobenzenesulfonate
SMILESCOc1cc(C(C)=O)ccc1OS(=O)(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H15NO7S/c1-10-5-4-6-13(17(19)20)16(10)25(21,22)24-14-8-7-12(11(2)18)9-15(14)23-3/h4-9H,1-3H3
InChIKeyZTORDXVSZMKDLZ-UHFFFAOYSA-N
MW365.36 g/mol
LogP2.88
Rot. Bonds6

About (4-acetyl-2-methoxyphenyl) 2-methyl-6-nitrobenzenesulfonate

(4-acetyl-2-methoxyphenyl) 2-methyl-6-nitrobenzenesulfonate (PubChem CID 55908737) has the molecular formula C16H15NO7S and a molecular weight of 365.36 g/mol. Its IUPAC name is (4-acetyl-2-methoxyphenyl) 2-methyl-6-nitrobenzenesulfonate.

Molecular Properties

Compound Name(4-acetyl-2-methoxyphenyl) 2-methyl-6-nitrobenzenesulfonate
PubChem CID55908737
Molecular FormulaC16H15NO7S
Molecular Weight365.36 g/mol
Exact Mass365.06
IUPAC Name(4-acetyl-2-methoxyphenyl) 2-methyl-6-nitrobenzenesulfonate
SMILESCOc1cc(C(C)=O)ccc1OS(=O)(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H15NO7S/c1-10-5-4-6-13(17(19)20)16(10)25(21,22)24-14-8-7-12(11(2)18)9-15(14)23-3/h4-9H,1-3H3
InChIKeyZTORDXVSZMKDLZ-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2-methoxy-4-prop-2-enylphenyl) 2-methyl-6-nitrobenzenesulfonate
CID 60540746
(4-acetyl-2-methoxyphenyl) 4-chloro-2-nitrobenzenesulfonate
CID 55565422
1-[3-methoxy-4-(4-methylsulfonyl-2-nitrophenoxy)phenyl]ethanone
CID 9112487
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990
1-[4-(4-acetyl-2-methoxyphenoxy)-3-nitrophenyl]ethanone
CID 9112488
(4-acetyl-2-methoxyphenyl) 3-bromobenzenesulfonate
CID 30327715
1-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]ethanone
CID 26054490
(4-acetyl-2-methoxyphenyl) 3-nitrobenzoate
CID 8868662
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-methyl-3-nitrobenzenesulfonate
CID 35300425
1-[3-fluoro-4-[4-(2-methyl-6-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone
CID 55904136
(4-acetyl-2-methoxyphenyl) 4-bromo-2-chlorobenzenesulfonate
CID 30327692
(3-acetylphenyl) 4-methoxy-3-nitrobenzoate
CID 7924231

Frequently Asked Questions

What is the IUPAC name of (4-acetyl-2-methoxyphenyl) 2-methyl-6-nitrobenzenesulfonate?
The IUPAC name of (4-acetyl-2-methoxyphenyl) 2-methyl-6-nitrobenzenesulfonate (CID 55908737) is (4-acetyl-2-methoxyphenyl) 2-methyl-6-nitrobenzenesulfonate.
What is the SMILES notation for (4-acetyl-2-methoxyphenyl) 2-methyl-6-nitrobenzenesulfonate?
The canonical SMILES for (4-acetyl-2-methoxyphenyl) 2-methyl-6-nitrobenzenesulfonate is COc1cc(C(C)=O)ccc1OS(=O)(=O)c1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of (4-acetyl-2-methoxyphenyl) 2-methyl-6-nitrobenzenesulfonate?
The InChIKey is ZTORDXVSZMKDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO7S/c1-10-5-4-6-13(17(19)20)16(10)25(21,22)24-14-8-7-12(11(2)18)9-15(14)23-3/h4-9H,1-3H3.
What are the key properties of (4-acetyl-2-methoxyphenyl) 2-methyl-6-nitrobenzenesulfonate?
(4-acetyl-2-methoxyphenyl) 2-methyl-6-nitrobenzenesulfonate has a molecular weight of 365.36 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyl-2-methoxyphenyl) 2-methyl-6-nitrobenzenesulfonate is sourced from PubChem (CID 55908737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).