2-methoxy-1-[(R)-methylsulfinyl]-4-nitrobenzene

C8H9NO4S — CID 125486779

IUPAC2-methoxy-1-[(R)-methylsulfinyl]-4-nitrobenzene
SMILESCOc1cc([N+](=O)[O-])ccc1[S@@](C)=O
InChIInChI=1S/C8H9NO4S/c1-13-7-5-6(9(10)11)3-4-8(7)14(2)12/h3-5H,1-2H3/t14-/m1/s1
InChIKeyDFFGFZQJEOFBSB-CQSZACIVSA-N
MW215.23 g/mol
LogP1.34
Rot. Bonds3

About 2-methoxy-1-[(R)-methylsulfinyl]-4-nitrobenzene

2-methoxy-1-[(R)-methylsulfinyl]-4-nitrobenzene (PubChem CID 125486779) has the molecular formula C8H9NO4S and a molecular weight of 215.23 g/mol. Its IUPAC name is 2-methoxy-1-[(R)-methylsulfinyl]-4-nitrobenzene.

Molecular Properties

Compound Name2-methoxy-1-[(R)-methylsulfinyl]-4-nitrobenzene
PubChem CID125486779
Molecular FormulaC8H9NO4S
Molecular Weight215.23 g/mol
Exact Mass215.03
IUPAC Name2-methoxy-1-[(R)-methylsulfinyl]-4-nitrobenzene
SMILESCOc1cc([N+](=O)[O-])ccc1[S@@](C)=O
InChIInChI=1S/C8H9NO4S/c1-13-7-5-6(9(10)11)3-4-8(7)14(2)12/h3-5H,1-2H3/t14-/m1/s1
InChIKeyDFFGFZQJEOFBSB-CQSZACIVSA-N
XLogP1.34
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxy-4-nitrobenzenesulfinate
CID 67331652
2-methoxy-4-nitrobenzenethiol
CID 22148741
ethane;2-methoxy-4-nitrophenol
CID 91188946
2-methoxy-4-nitrobenzaldehyde
CID 2759599
2-methoxy-4-nitro-1-(3-nitrophenyl)benzene
CID 91596770
(2-methoxy-5-nitrophenyl) hydrogen sulfate
CID 91556301
2-methoxy-4-nitrobenzoate
CID 6995516
1-(2-chloroethoxy)-2-methoxy-4-nitrobenzene
CID 22326897
N-(2-methoxy-4-nitrophenyl)-4-nitrobenzenesulfonamide
CID 3300221
dichloromethane;2-methoxy-4-nitrophenol
CID 141183892
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
2-methoxy-4-nitrophenol;phosphoric acid
CID 174688966

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[(R)-methylsulfinyl]-4-nitrobenzene?
The IUPAC name of 2-methoxy-1-[(R)-methylsulfinyl]-4-nitrobenzene (CID 125486779) is 2-methoxy-1-[(R)-methylsulfinyl]-4-nitrobenzene.
What is the SMILES notation for 2-methoxy-1-[(R)-methylsulfinyl]-4-nitrobenzene?
The canonical SMILES for 2-methoxy-1-[(R)-methylsulfinyl]-4-nitrobenzene is COc1cc([N+](=O)[O-])ccc1[S@@](C)=O.
What is the InChIKey of 2-methoxy-1-[(R)-methylsulfinyl]-4-nitrobenzene?
The InChIKey is DFFGFZQJEOFBSB-CQSZACIVSA-N. The full InChI is InChI=1S/C8H9NO4S/c1-13-7-5-6(9(10)11)3-4-8(7)14(2)12/h3-5H,1-2H3/t14-/m1/s1.
What are the key properties of 2-methoxy-1-[(R)-methylsulfinyl]-4-nitrobenzene?
2-methoxy-1-[(R)-methylsulfinyl]-4-nitrobenzene has a molecular weight of 215.23 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[(R)-methylsulfinyl]-4-nitrobenzene is sourced from PubChem (CID 125486779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).