1,2-dimethoxy-4-[(1-nitro-2-phenylethenyl)sulfinylmethyl]benzene

C17H17NO5S — CID 143622361

IUPAC1,2-dimethoxy-4-[(1-nitro-2-phenylethenyl)sulfinylmethyl]benzene
SMILESCOc1ccc(CS(=O)C(=Cc2ccccc2)[N+](=O)[O-])cc1OC
InChIInChI=1S/C17H17NO5S/c1-22-15-9-8-14(10-16(15)23-2)12-24(21)17(18(19)20)11-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3
InChIKeyVUSOOFFGDSXWGY-UHFFFAOYSA-N
MW347.39 g/mol
LogP3.23
Rot. Bonds7

About 1,2-dimethoxy-4-[(1-nitro-2-phenylethenyl)sulfinylmethyl]benzene

1,2-dimethoxy-4-[(1-nitro-2-phenylethenyl)sulfinylmethyl]benzene (PubChem CID 143622361) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is 1,2-dimethoxy-4-[(1-nitro-2-phenylethenyl)sulfinylmethyl]benzene.

Molecular Properties

Compound Name1,2-dimethoxy-4-[(1-nitro-2-phenylethenyl)sulfinylmethyl]benzene
PubChem CID143622361
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name1,2-dimethoxy-4-[(1-nitro-2-phenylethenyl)sulfinylmethyl]benzene
SMILESCOc1ccc(CS(=O)C(=Cc2ccccc2)[N+](=O)[O-])cc1OC
InChIInChI=1S/C17H17NO5S/c1-22-15-9-8-14(10-16(15)23-2)12-24(21)17(18(19)20)11-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3
InChIKeyVUSOOFFGDSXWGY-UHFFFAOYSA-N
XLogP3.23
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(3,4-dimethoxyphenyl)methyl nitrate;methoxymethane
CID 174862254
(E)-N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-phenylprop-2-enamide
CID 110298595
2-(3,4-dimethoxyphenyl)ethyl (E)-3-phenylprop-2-enoate
CID 155112210
benzylidene-[(3,4-dimethoxyphenyl)methyl]-formylazanium
CID 102287398
1,2-dimethoxy-4-(3-nitropropyl)benzene
CID 25270254
N-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxy-N-[(Z)-2-[(R)-(2-nitrophenyl)sulfinyl]ethenyl]aniline
CID 134868865
(4-methoxy-3-nitrophenyl)methanesulfinic acid
CID 165455240
5-[(3,4-dimethoxyphenyl)methylsulfinylmethyl]-1,2,3-trimethoxybenzene
CID 10595940
1-[2-[(3,4-dimethoxyphenyl)methylsulfanyl]-2-nitroethenyl]-2,3,4,5,6-pentafluorobenzene
CID 91190229
2-fluoro-1-methoxy-4-(2-nitro-3-phenylprop-1-enyl)benzene
CID 77055557
1-[(Z)-2-[(3,4-dimethoxyphenyl)methylsulfonyl]-2-nitroethenyl]-2,3,4,5,6-pentafluorobenzene
CID 87630680
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-5-phenylpentanamide
CID 20969090

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethoxy-4-[(1-nitro-2-phenylethenyl)sulfinylmethyl]benzene?
The IUPAC name of 1,2-dimethoxy-4-[(1-nitro-2-phenylethenyl)sulfinylmethyl]benzene (CID 143622361) is 1,2-dimethoxy-4-[(1-nitro-2-phenylethenyl)sulfinylmethyl]benzene.
What is the SMILES notation for 1,2-dimethoxy-4-[(1-nitro-2-phenylethenyl)sulfinylmethyl]benzene?
The canonical SMILES for 1,2-dimethoxy-4-[(1-nitro-2-phenylethenyl)sulfinylmethyl]benzene is COc1ccc(CS(=O)C(=Cc2ccccc2)[N+](=O)[O-])cc1OC.
What is the InChIKey of 1,2-dimethoxy-4-[(1-nitro-2-phenylethenyl)sulfinylmethyl]benzene?
The InChIKey is VUSOOFFGDSXWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-22-15-9-8-14(10-16(15)23-2)12-24(21)17(18(19)20)11-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3.
What are the key properties of 1,2-dimethoxy-4-[(1-nitro-2-phenylethenyl)sulfinylmethyl]benzene?
1,2-dimethoxy-4-[(1-nitro-2-phenylethenyl)sulfinylmethyl]benzene has a molecular weight of 347.39 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxy-4-[(1-nitro-2-phenylethenyl)sulfinylmethyl]benzene is sourced from PubChem (CID 143622361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).