3-methyl-5-nitrobenzenesulfonyl fluoride

C7H6FNO4S — CID 165453288

IUPAC3-methyl-5-nitrobenzenesulfonyl fluoride
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)F)c1
InChIInChI=1S/C7H6FNO4S/c1-5-2-6(9(10)11)4-7(3-5)14(8,12)13/h2-4H,1H3
InChIKeyKJYQSOKEACQPPQ-UHFFFAOYSA-N
MW219.19 g/mol
LogP1.56
Rot. Bonds2

About 3-methyl-5-nitrobenzenesulfonyl fluoride

3-methyl-5-nitrobenzenesulfonyl fluoride (PubChem CID 165453288) has the molecular formula C7H6FNO4S and a molecular weight of 219.19 g/mol. Its IUPAC name is 3-methyl-5-nitrobenzenesulfonyl fluoride.

Molecular Properties

Compound Name3-methyl-5-nitrobenzenesulfonyl fluoride
PubChem CID165453288
Molecular FormulaC7H6FNO4S
Molecular Weight219.19 g/mol
Exact Mass219.00
IUPAC Name3-methyl-5-nitrobenzenesulfonyl fluoride
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)F)c1
InChIInChI=1S/C7H6FNO4S/c1-5-2-6(9(10)11)4-7(3-5)14(8,12)13/h2-4H,1H3
InChIKeyKJYQSOKEACQPPQ-UHFFFAOYSA-N
XLogP1.56
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 51.56
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-(3-chloropropylsulfonyl)-3-methyl-5-nitrobenzene
CID 112649405
(3-methyl-5-nitrophenyl)methanesulfonic acid
CID 156806193
3-methyl-5-nitrobenzenethiol
CID 91873852
CID 175600480
CID 175600480
1-iodo-3-methyl-5-nitrobenzene
CID 19735219
3-fluoro-4-methyl-5-nitrobenzenesulfonyl fluoride
CID 122236054
(3-methyl-5-nitrophenyl) methanesulfonate
CID 151073917
5-nitrobenzene-1,3-disulfonyl chloride;toluene
CID 172969890
(3-methyl-5-nitrophenyl)methanol
CID 14033015
1-methyl-3-nitro-5-(nitromethyl)benzene
CID 101326859
N-ethyl-2-(3-methyl-5-nitroanilino)ethanesulfonamide
CID 106338547
N-(3,5-dinitrophenyl)-4-methylbenzenesulfonamide
CID 169370127

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-nitrobenzenesulfonyl fluoride?
The IUPAC name of 3-methyl-5-nitrobenzenesulfonyl fluoride (CID 165453288) is 3-methyl-5-nitrobenzenesulfonyl fluoride.
What is the SMILES notation for 3-methyl-5-nitrobenzenesulfonyl fluoride?
The canonical SMILES for 3-methyl-5-nitrobenzenesulfonyl fluoride is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)F)c1.
What is the InChIKey of 3-methyl-5-nitrobenzenesulfonyl fluoride?
The InChIKey is KJYQSOKEACQPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6FNO4S/c1-5-2-6(9(10)11)4-7(3-5)14(8,12)13/h2-4H,1H3.
What are the key properties of 3-methyl-5-nitrobenzenesulfonyl fluoride?
3-methyl-5-nitrobenzenesulfonyl fluoride has a molecular weight of 219.19 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-nitrobenzenesulfonyl fluoride is sourced from PubChem (CID 165453288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).