(2-methyl-3-nitrophenyl)methanesulfonyl fluoride

C8H8FNO4S — CID 165461369

IUPAC(2-methyl-3-nitrophenyl)methanesulfonyl fluoride
SMILESCc1c(CS(=O)(=O)F)cccc1[N+](=O)[O-]
InChIInChI=1S/C8H8FNO4S/c1-6-7(5-15(9,13)14)3-2-4-8(6)10(11)12/h2-4H,5H2,1H3
InChIKeyLQIKMNBHGNFHMZ-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.70
Rot. Bonds3

About (2-methyl-3-nitrophenyl)methanesulfonyl fluoride

(2-methyl-3-nitrophenyl)methanesulfonyl fluoride (PubChem CID 165461369) has the molecular formula C8H8FNO4S and a molecular weight of 233.22 g/mol. Its IUPAC name is (2-methyl-3-nitrophenyl)methanesulfonyl fluoride.

Molecular Properties

Compound Name(2-methyl-3-nitrophenyl)methanesulfonyl fluoride
PubChem CID165461369
Molecular FormulaC8H8FNO4S
Molecular Weight233.22 g/mol
Exact Mass233.02
IUPAC Name(2-methyl-3-nitrophenyl)methanesulfonyl fluoride
SMILESCc1c(CS(=O)(=O)F)cccc1[N+](=O)[O-]
InChIInChI=1S/C8H8FNO4S/c1-6-7(5-15(9,13)14)3-2-4-8(6)10(11)12/h2-4H,5H2,1H3
InChIKeyLQIKMNBHGNFHMZ-UHFFFAOYSA-N
XLogP1.70
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.70
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

N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
4-[(2-methyl-3-nitrophenyl)methylsulfonyl]pyridin-3-amine
CID 62112298
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
1-(2-fluoroethoxymethyl)-2-methyl-3-nitrobenzene
CID 15058786
2-methyl-1-methylsulfonyl-3-nitrobenzene
CID 11746002
methyl 2-(2-methyl-3-nitrophenyl)acetate
CID 74891097
N-[(2-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 43509035
N-[(2-methyl-3-nitrophenyl)methyl]acetamide
CID 103113652
1-(isothiocyanatomethyl)-2-methyl-3-nitrobenzene
CID 103110809
2-fluoro-1-methyl-3-[(2-methyl-3-nitrophenyl)methoxy]benzene
CID 107662001
2-fluoro-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509006
2-methyl-2-[(2-methyl-3-nitrophenyl)methyl]butanenitrile
CID 65376611

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-nitrophenyl)methanesulfonyl fluoride?
The IUPAC name of (2-methyl-3-nitrophenyl)methanesulfonyl fluoride (CID 165461369) is (2-methyl-3-nitrophenyl)methanesulfonyl fluoride.
What is the SMILES notation for (2-methyl-3-nitrophenyl)methanesulfonyl fluoride?
The canonical SMILES for (2-methyl-3-nitrophenyl)methanesulfonyl fluoride is Cc1c(CS(=O)(=O)F)cccc1[N+](=O)[O-].
What is the InChIKey of (2-methyl-3-nitrophenyl)methanesulfonyl fluoride?
The InChIKey is LQIKMNBHGNFHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FNO4S/c1-6-7(5-15(9,13)14)3-2-4-8(6)10(11)12/h2-4H,5H2,1H3.
What are the key properties of (2-methyl-3-nitrophenyl)methanesulfonyl fluoride?
(2-methyl-3-nitrophenyl)methanesulfonyl fluoride has a molecular weight of 233.22 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-nitrophenyl)methanesulfonyl fluoride is sourced from PubChem (CID 165461369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).