2-fluoro-1-methylsulfonyl-4-[(E)-2-nitroprop-1-enyl]benzene

C10H10FNO4S — CID 57466812

IUPAC2-fluoro-1-methylsulfonyl-4-[(E)-2-nitroprop-1-enyl]benzene
SMILESC/C(=C\c1ccc(S(C)(=O)=O)c(F)c1)[N+](=O)[O-]
InChIInChI=1S/C10H10FNO4S/c1-7(12(13)14)5-8-3-4-10(9(11)6-8)17(2,15)16/h3-6H,1-2H3/b7-5+
InChIKeyIPRGLEVIPPMYIH-FNORWQNLSA-N
MW259.26 g/mol
LogP1.87
Rot. Bonds3

About 2-fluoro-1-methylsulfonyl-4-[(E)-2-nitroprop-1-enyl]benzene

2-fluoro-1-methylsulfonyl-4-[(E)-2-nitroprop-1-enyl]benzene (PubChem CID 57466812) has the molecular formula C10H10FNO4S and a molecular weight of 259.26 g/mol. Its IUPAC name is 2-fluoro-1-methylsulfonyl-4-[(E)-2-nitroprop-1-enyl]benzene.

Molecular Properties

Compound Name2-fluoro-1-methylsulfonyl-4-[(E)-2-nitroprop-1-enyl]benzene
PubChem CID57466812
Molecular FormulaC10H10FNO4S
Molecular Weight259.26 g/mol
Exact Mass259.03
IUPAC Name2-fluoro-1-methylsulfonyl-4-[(E)-2-nitroprop-1-enyl]benzene
SMILESC/C(=C\c1ccc(S(C)(=O)=O)c(F)c1)[N+](=O)[O-]
InChIInChI=1S/C10H10FNO4S/c1-7(12(13)14)5-8-3-4-10(9(11)6-8)17(2,15)16/h3-6H,1-2H3/b7-5+
InChIKeyIPRGLEVIPPMYIH-FNORWQNLSA-N
XLogP1.87
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.87
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-fluoro-2-methyl-4-(2-nitroprop-1-enyl)benzene
CID 76936147
2-chloro-1-fluoro-4-[(Z)-2-nitroprop-1-enyl]benzene
CID 81165656
3-fluoro-4-methylsulfonylbenzaldehyde
CID 21251732
1-fluoro-3-(2-nitroprop-1-enyl)benzene
CID 74315808
(E)-3-(3-fluoro-4-methylsulfonylphenyl)prop-2-en-1-amine
CID 117330415
4-[(Z)-2-nitroprop-1-enyl]phenol
CID 5371883
1-(3-fluoro-4-methylsulfonylphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 71873609
2-nitroprop-1-enylbenzene
CID 12807
2,4-difluoro-1-methylsulfonylbenzene
CID 2758336
1,4-difluoro-2-[(E)-2-nitroprop-1-enyl]benzene
CID 24721448
2,2-dimethyl-5-[(E)-2-nitroprop-1-enyl]-1,3-benzodioxole
CID 12556007
3-fluoro-4-methylsulfonylbenzenesulfonyl fluoride
CID 165459599

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-methylsulfonyl-4-[(E)-2-nitroprop-1-enyl]benzene?
The IUPAC name of 2-fluoro-1-methylsulfonyl-4-[(E)-2-nitroprop-1-enyl]benzene (CID 57466812) is 2-fluoro-1-methylsulfonyl-4-[(E)-2-nitroprop-1-enyl]benzene.
What is the SMILES notation for 2-fluoro-1-methylsulfonyl-4-[(E)-2-nitroprop-1-enyl]benzene?
The canonical SMILES for 2-fluoro-1-methylsulfonyl-4-[(E)-2-nitroprop-1-enyl]benzene is C/C(=C\c1ccc(S(C)(=O)=O)c(F)c1)[N+](=O)[O-].
What is the InChIKey of 2-fluoro-1-methylsulfonyl-4-[(E)-2-nitroprop-1-enyl]benzene?
The InChIKey is IPRGLEVIPPMYIH-FNORWQNLSA-N. The full InChI is InChI=1S/C10H10FNO4S/c1-7(12(13)14)5-8-3-4-10(9(11)6-8)17(2,15)16/h3-6H,1-2H3/b7-5+.
What are the key properties of 2-fluoro-1-methylsulfonyl-4-[(E)-2-nitroprop-1-enyl]benzene?
2-fluoro-1-methylsulfonyl-4-[(E)-2-nitroprop-1-enyl]benzene has a molecular weight of 259.26 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-methylsulfonyl-4-[(E)-2-nitroprop-1-enyl]benzene is sourced from PubChem (CID 57466812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).