1-[2-(benzenesulfinyl)prop-2-enoxy]-4-nitrobenzene

C15H13NO4S — CID 71415370

IUPAC1-[2-(benzenesulfinyl)prop-2-enoxy]-4-nitrobenzene
SMILESC=C(COc1ccc([N+](=O)[O-])cc1)S(=O)c1ccccc1
InChIInChI=1S/C15H13NO4S/c1-12(21(19)15-5-3-2-4-6-15)11-20-14-9-7-13(8-10-14)16(17)18/h2-10H,1,11H2
InChIKeyHMCOYCDNOQTSAV-UHFFFAOYSA-N
MW303.34 g/mol
LogP3.30
Rot. Bonds6

About 1-[2-(benzenesulfinyl)prop-2-enoxy]-4-nitrobenzene

1-[2-(benzenesulfinyl)prop-2-enoxy]-4-nitrobenzene (PubChem CID 71415370) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is 1-[2-(benzenesulfinyl)prop-2-enoxy]-4-nitrobenzene.

Molecular Properties

Compound Name1-[2-(benzenesulfinyl)prop-2-enoxy]-4-nitrobenzene
PubChem CID71415370
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name1-[2-(benzenesulfinyl)prop-2-enoxy]-4-nitrobenzene
SMILESC=C(COc1ccc([N+](=O)[O-])cc1)S(=O)c1ccccc1
InChIInChI=1S/C15H13NO4S/c1-12(21(19)15-5-3-2-4-6-15)11-20-14-9-7-13(8-10-14)16(17)18/h2-10H,1,11H2
InChIKeyHMCOYCDNOQTSAV-UHFFFAOYSA-N
XLogP3.30
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 53.30
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

1-(4-nitrophenoxy)-3-phenylpropan-2-one
CID 61031518
2-(4-nitrophenoxy)-N-phenylacetamide
CID 923397
2-(4-nitrophenoxy)-N'-phenylacetohydrazide
CID 739659
N'-[2-(4-nitrophenoxy)acetyl]-2-phenylacetohydrazide
CID 922307
1-(4-nitrophenoxy)-3-phenoxypropan-2-ol
CID 10493641
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
1-nitro-4-[(S)-phenylsulfinyl]benzene
CID 93233774
(4-benzoylphenyl) 2-(4-nitrophenoxy)acetate
CID 1069094
4-(4-nitrophenoxy)-1-(4-phenoxyphenoxy)butan-2-one
CID 23790586
2-(4-nitrophenoxy)-N-phenylmethoxyacetamide
CID 41248168
N-(2,2-diphenylethyl)-2-(4-nitrophenoxy)acetamide
CID 41161668
ethenyl-[(4-nitrophenoxy)methyl]-diphenylsilane
CID 23455545

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfinyl)prop-2-enoxy]-4-nitrobenzene?
The IUPAC name of 1-[2-(benzenesulfinyl)prop-2-enoxy]-4-nitrobenzene (CID 71415370) is 1-[2-(benzenesulfinyl)prop-2-enoxy]-4-nitrobenzene.
What is the SMILES notation for 1-[2-(benzenesulfinyl)prop-2-enoxy]-4-nitrobenzene?
The canonical SMILES for 1-[2-(benzenesulfinyl)prop-2-enoxy]-4-nitrobenzene is C=C(COc1ccc([N+](=O)[O-])cc1)S(=O)c1ccccc1.
What is the InChIKey of 1-[2-(benzenesulfinyl)prop-2-enoxy]-4-nitrobenzene?
The InChIKey is HMCOYCDNOQTSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c1-12(21(19)15-5-3-2-4-6-15)11-20-14-9-7-13(8-10-14)16(17)18/h2-10H,1,11H2.
What are the key properties of 1-[2-(benzenesulfinyl)prop-2-enoxy]-4-nitrobenzene?
1-[2-(benzenesulfinyl)prop-2-enoxy]-4-nitrobenzene has a molecular weight of 303.34 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfinyl)prop-2-enoxy]-4-nitrobenzene is sourced from PubChem (CID 71415370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).