2-(fluoromethyl)-4-methylbenzenesulfonic acid

C8H9FO3S — CID 87154688

IUPAC2-(fluoromethyl)-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CF)c1
InChIInChI=1S/C8H9FO3S/c1-6-2-3-8(13(10,11)12)7(4-6)5-9/h2-4H,5H2,1H3,(H,10,11,12)
InChIKeyFCICRFGOIMDXHX-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.71
Rot. Bonds2

About 2-(fluoromethyl)-4-methylbenzenesulfonic acid

2-(fluoromethyl)-4-methylbenzenesulfonic acid (PubChem CID 87154688) has the molecular formula C8H9FO3S and a molecular weight of 204.22 g/mol. Its IUPAC name is 2-(fluoromethyl)-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-(fluoromethyl)-4-methylbenzenesulfonic acid
PubChem CID87154688
Molecular FormulaC8H9FO3S
Molecular Weight204.22 g/mol
Exact Mass204.03
IUPAC Name2-(fluoromethyl)-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CF)c1
InChIInChI=1S/C8H9FO3S/c1-6-2-3-8(13(10,11)12)7(4-6)5-9/h2-4H,5H2,1H3,(H,10,11,12)
InChIKeyFCICRFGOIMDXHX-UHFFFAOYSA-N
XLogP1.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-[1,1,2,2-tetradeuterio-2-(5-methyl-2-sulfophenyl)ethyl]benzenesulfonic acid
CID 175863440
4-methyl-2-(2-oxopropyl)benzenesulfonic acid
CID 19030411
4-methyl-2-prop-2-ynylbenzenesulfonic acid
CID 87262958
4-methyl-2-(2-phenylethyl)benzenesulfonic acid
CID 19769457
4-methyl-2-octadecylbenzenesulfonic acid
CID 54163879
2-(2-fluoro-3-methoxypropyl)-4-methylbenzenesulfonic acid
CID 88596368
2-(2-formamidoethyl)-4-methylbenzenesulfonic acid
CID 88823138
2-(hydroxymethyl)-4-methylbenzenesulfonic acid;pyridine
CID 173060595
4-methyl-2-[3-[3-[3-(5-methyl-2-sulfophenyl)propyl]phenyl]propyl]benzenesulfonic acid
CID 129185635
2-[(3S)-3-hydroxy-4-(5-methyl-2-sulfophenyl)butyl]-4-methylbenzenesulfonic acid
CID 118646437
4-methyl-2-(2-phenylmethoxyethyl)benzenesulfonic acid
CID 87200037
2-(3-cyano-3-methylbutyl)-4-methylbenzenesulfonic acid
CID 172786779

Frequently Asked Questions

What is the IUPAC name of 2-(fluoromethyl)-4-methylbenzenesulfonic acid?
The IUPAC name of 2-(fluoromethyl)-4-methylbenzenesulfonic acid (CID 87154688) is 2-(fluoromethyl)-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-(fluoromethyl)-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-(fluoromethyl)-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(CF)c1.
What is the InChIKey of 2-(fluoromethyl)-4-methylbenzenesulfonic acid?
The InChIKey is FCICRFGOIMDXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FO3S/c1-6-2-3-8(13(10,11)12)7(4-6)5-9/h2-4H,5H2,1H3,(H,10,11,12).
What are the key properties of 2-(fluoromethyl)-4-methylbenzenesulfonic acid?
2-(fluoromethyl)-4-methylbenzenesulfonic acid has a molecular weight of 204.22 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(fluoromethyl)-4-methylbenzenesulfonic acid is sourced from PubChem (CID 87154688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).