1-methoxy-4-[3-(4-nitrophenyl)sulfinylprop-1-en-2-yl]benzene

C16H15NO4S — CID 10757843

IUPAC1-methoxy-4-[3-(4-nitrophenyl)sulfinylprop-1-en-2-yl]benzene
SMILESC=C(CS(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(OC)cc1
InChIInChI=1S/C16H15NO4S/c1-12(13-3-7-15(21-2)8-4-13)11-22(20)16-9-5-14(6-10-16)17(18)19/h3-10H,1,11H2,2H3
InChIKeyRZOHDPXBVGLWDA-UHFFFAOYSA-N
MW317.37 g/mol
LogP3.42
Rot. Bonds6

About 1-methoxy-4-[3-(4-nitrophenyl)sulfinylprop-1-en-2-yl]benzene

1-methoxy-4-[3-(4-nitrophenyl)sulfinylprop-1-en-2-yl]benzene (PubChem CID 10757843) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is 1-methoxy-4-[3-(4-nitrophenyl)sulfinylprop-1-en-2-yl]benzene.

Molecular Properties

Compound Name1-methoxy-4-[3-(4-nitrophenyl)sulfinylprop-1-en-2-yl]benzene
PubChem CID10757843
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Name1-methoxy-4-[3-(4-nitrophenyl)sulfinylprop-1-en-2-yl]benzene
SMILESC=C(CS(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(OC)cc1
InChIInChI=1S/C16H15NO4S/c1-12(13-3-7-15(21-2)8-4-13)11-22(20)16-9-5-14(6-10-16)17(18)19/h3-10H,1,11H2,2H3
InChIKeyRZOHDPXBVGLWDA-UHFFFAOYSA-N
XLogP3.42
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 53.42
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-[1-(4-methoxyphenyl)ethenyl]-4-nitrobenzene
CID 14961617
1-chloroethanol;1-methoxy-4-nitrobenzene
CID 145362894
[4-(4-methoxybenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1147872
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159
3-methoxy-5-[(4-nitrophenyl)sulfinylmethyl]aniline
CID 81145310
1-butylsulfinyl-4-nitrobenzene
CID 12617400
N-[(4-methoxyphenyl)methyl]-N-methyl-4-nitrobenzamide
CID 7925766
N-[bis(4-methoxyphenyl)methylideneamino]-4-nitroaniline
CID 2836812
1-(2-methylphenyl)-2-(4-nitrophenyl)sulfinylethanone
CID 64638918
N-[2-[2-[1-(4-methoxyphenyl)ethenyl]hydrazinyl]-2-oxoethyl]-4-nitrobenzenesulfonamide
CID 6997955
1-(3-methoxyphenyl)-2-(4-methoxyphenyl)sulfinylethanone
CID 64635946
(4-methoxyphenyl)-(4-nitrophenyl)imino-oxidoazanium
CID 15151138

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[3-(4-nitrophenyl)sulfinylprop-1-en-2-yl]benzene?
The IUPAC name of 1-methoxy-4-[3-(4-nitrophenyl)sulfinylprop-1-en-2-yl]benzene (CID 10757843) is 1-methoxy-4-[3-(4-nitrophenyl)sulfinylprop-1-en-2-yl]benzene.
What is the SMILES notation for 1-methoxy-4-[3-(4-nitrophenyl)sulfinylprop-1-en-2-yl]benzene?
The canonical SMILES for 1-methoxy-4-[3-(4-nitrophenyl)sulfinylprop-1-en-2-yl]benzene is C=C(CS(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(OC)cc1.
What is the InChIKey of 1-methoxy-4-[3-(4-nitrophenyl)sulfinylprop-1-en-2-yl]benzene?
The InChIKey is RZOHDPXBVGLWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S/c1-12(13-3-7-15(21-2)8-4-13)11-22(20)16-9-5-14(6-10-16)17(18)19/h3-10H,1,11H2,2H3.
What are the key properties of 1-methoxy-4-[3-(4-nitrophenyl)sulfinylprop-1-en-2-yl]benzene?
1-methoxy-4-[3-(4-nitrophenyl)sulfinylprop-1-en-2-yl]benzene has a molecular weight of 317.37 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[3-(4-nitrophenyl)sulfinylprop-1-en-2-yl]benzene is sourced from PubChem (CID 10757843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).