2-(2-fluorodecyl)-4-methylbenzenesulfonic acid

C17H27FO3S — CID 88618423

IUPAC2-(2-fluorodecyl)-4-methylbenzenesulfonic acid
SMILESCCCCCCCCC(F)Cc1cc(C)ccc1S(=O)(=O)O
InChIInChI=1S/C17H27FO3S/c1-3-4-5-6-7-8-9-16(18)13-15-12-14(2)10-11-17(15)22(19,20)21/h10-12,16H,3-9,13H2,1-2H3,(H,19,20,21)
InChIKeyACDJUHKYARTRLZ-UHFFFAOYSA-N
MW330.46 g/mol
LogP4.87
Rot. Bonds10

About 2-(2-fluorodecyl)-4-methylbenzenesulfonic acid

2-(2-fluorodecyl)-4-methylbenzenesulfonic acid (PubChem CID 88618423) has the molecular formula C17H27FO3S and a molecular weight of 330.46 g/mol. Its IUPAC name is 2-(2-fluorodecyl)-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-(2-fluorodecyl)-4-methylbenzenesulfonic acid
PubChem CID88618423
Molecular FormulaC17H27FO3S
Molecular Weight330.46 g/mol
Exact Mass330.17
IUPAC Name2-(2-fluorodecyl)-4-methylbenzenesulfonic acid
SMILESCCCCCCCCC(F)Cc1cc(C)ccc1S(=O)(=O)O
InChIInChI=1S/C17H27FO3S/c1-3-4-5-6-7-8-9-16(18)13-15-12-14(2)10-11-17(15)22(19,20)21/h10-12,16H,3-9,13H2,1-2H3,(H,19,20,21)
InChIKeyACDJUHKYARTRLZ-UHFFFAOYSA-N
XLogP4.87
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2-fluorodecyl)-4-methylbenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-hexyldecyl)-4-methylbenzenesulfonic acid
CID 86648274
4-methyl-2-octadecylbenzenesulfonic acid
CID 54163879
2-(2-fluoro-3-methoxypropyl)-4-methylbenzenesulfonic acid
CID 88596368
2-(3-fluorononan-2-yl)-4-methylbenzenesulfonic acid
CID 88511178
4-methyl-2-[2-(5-methyl-2-sulfophenyl)hexyl]benzenesulfonic acid
CID 87104510
(2S)-2-fluorooctan-1-ol;4-methylbenzenesulfonic acid
CID 71352221
2-[(3S)-3-hydroxy-4-(5-methyl-2-sulfophenyl)butyl]-4-methylbenzenesulfonic acid
CID 118646437
4-methyl-2-(5-methylheptyl)benzenesulfonic acid
CID 20534379
2-(fluoromethyl)-4-methylbenzenesulfonic acid
CID 87154688
2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]-4-methylbenzenesulfonic acid
CID 87295154
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

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorodecyl)-4-methylbenzenesulfonic acid?
The IUPAC name of 2-(2-fluorodecyl)-4-methylbenzenesulfonic acid (CID 88618423) is 2-(2-fluorodecyl)-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-(2-fluorodecyl)-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-(2-fluorodecyl)-4-methylbenzenesulfonic acid is CCCCCCCCC(F)Cc1cc(C)ccc1S(=O)(=O)O.
What is the InChIKey of 2-(2-fluorodecyl)-4-methylbenzenesulfonic acid?
The InChIKey is ACDJUHKYARTRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FO3S/c1-3-4-5-6-7-8-9-16(18)13-15-12-14(2)10-11-17(15)22(19,20)21/h10-12,16H,3-9,13H2,1-2H3,(H,19,20,21).
What are the key properties of 2-(2-fluorodecyl)-4-methylbenzenesulfonic acid?
2-(2-fluorodecyl)-4-methylbenzenesulfonic acid has a molecular weight of 330.46 g/mol, XLogP of 4.87, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorodecyl)-4-methylbenzenesulfonic acid is sourced from PubChem (CID 88618423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).