3-(1-fluoroethyl)-4-methylbenzenesulfonic acid

C9H11FO3S — CID 87154520

IUPAC3-(1-fluoroethyl)-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1C(C)F
InChIInChI=1S/C9H11FO3S/c1-6-3-4-8(14(11,12)13)5-9(6)7(2)10/h3-5,7H,1-2H3,(H,11,12,13)
InChIKeyGWXIAVQTVQXBRU-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.27
Rot. Bonds2

About 3-(1-fluoroethyl)-4-methylbenzenesulfonic acid

3-(1-fluoroethyl)-4-methylbenzenesulfonic acid (PubChem CID 87154520) has the molecular formula C9H11FO3S and a molecular weight of 218.25 g/mol. Its IUPAC name is 3-(1-fluoroethyl)-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-(1-fluoroethyl)-4-methylbenzenesulfonic acid
PubChem CID87154520
Molecular FormulaC9H11FO3S
Molecular Weight218.25 g/mol
Exact Mass218.04
IUPAC Name3-(1-fluoroethyl)-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1C(C)F
InChIInChI=1S/C9H11FO3S/c1-6-3-4-8(14(11,12)13)5-9(6)7(2)10/h3-5,7H,1-2H3,(H,11,12,13)
InChIKeyGWXIAVQTVQXBRU-UHFFFAOYSA-N
XLogP2.27
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.27
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-3-propan-2-ylbenzenesulfonic acid
CID 18705549
3,4-dimethylbenzenesulfonic acid;iron
CID 174654800
3,4-dimethylbenzenesulfonic acid;hydrate
CID 155773835
calcium;3,4-dimethylbenzenesulfonic acid;hydride
CID 173320059
calcium;3-chloro-4-methylbenzenesulfonic acid;hydride
CID 173480184
3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methylbenzenesulfonic acid
CID 87155483
4-methylbenzenesulfonic acid
CID 157221593
3-amino-4-propan-2-ylbenzenesulfonic acid
CID 139685874
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
4-methyl-3-(3,3,3-trifluoropropyl)benzenesulfonic acid
CID 87154776

Frequently Asked Questions

What is the IUPAC name of 3-(1-fluoroethyl)-4-methylbenzenesulfonic acid?
The IUPAC name of 3-(1-fluoroethyl)-4-methylbenzenesulfonic acid (CID 87154520) is 3-(1-fluoroethyl)-4-methylbenzenesulfonic acid.
What is the SMILES notation for 3-(1-fluoroethyl)-4-methylbenzenesulfonic acid?
The canonical SMILES for 3-(1-fluoroethyl)-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1C(C)F.
What is the InChIKey of 3-(1-fluoroethyl)-4-methylbenzenesulfonic acid?
The InChIKey is GWXIAVQTVQXBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FO3S/c1-6-3-4-8(14(11,12)13)5-9(6)7(2)10/h3-5,7H,1-2H3,(H,11,12,13).
What are the key properties of 3-(1-fluoroethyl)-4-methylbenzenesulfonic acid?
3-(1-fluoroethyl)-4-methylbenzenesulfonic acid has a molecular weight of 218.25 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-fluoroethyl)-4-methylbenzenesulfonic acid is sourced from PubChem (CID 87154520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).