2-(3-fluorononan-2-yl)-4-methylbenzenesulfonic acid

C16H25FO3S — CID 88511178

IUPAC2-(3-fluorononan-2-yl)-4-methylbenzenesulfonic acid
SMILESCCCCCCC(F)C(C)c1cc(C)ccc1S(=O)(=O)O
InChIInChI=1S/C16H25FO3S/c1-4-5-6-7-8-15(17)13(3)14-11-12(2)9-10-16(14)21(18,19)20/h9-11,13,15H,4-8H2,1-3H3,(H,18,19,20)
InChIKeyFSETUMOHZKWXNF-UHFFFAOYSA-N
MW316.44 g/mol
LogP4.65
Rot. Bonds8

About 2-(3-fluorononan-2-yl)-4-methylbenzenesulfonic acid

2-(3-fluorononan-2-yl)-4-methylbenzenesulfonic acid (PubChem CID 88511178) has the molecular formula C16H25FO3S and a molecular weight of 316.44 g/mol. Its IUPAC name is 2-(3-fluorononan-2-yl)-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-(3-fluorononan-2-yl)-4-methylbenzenesulfonic acid
PubChem CID88511178
Molecular FormulaC16H25FO3S
Molecular Weight316.44 g/mol
Exact Mass316.15
IUPAC Name2-(3-fluorononan-2-yl)-4-methylbenzenesulfonic acid
SMILESCCCCCCC(F)C(C)c1cc(C)ccc1S(=O)(=O)O
InChIInChI=1S/C16H25FO3S/c1-4-5-6-7-8-15(17)13(3)14-11-12(2)9-10-16(14)21(18,19)20/h9-11,13,15H,4-8H2,1-3H3,(H,18,19,20)
InChIKeyFSETUMOHZKWXNF-UHFFFAOYSA-N
XLogP4.65
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.65
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'}

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Related Compounds

2-(2-fluorodecyl)-4-methylbenzenesulfonic acid
CID 88618423
2-(2-hexyldecyl)-4-methylbenzenesulfonic acid
CID 86648274
4-methyl-2-[2-(5-methyl-2-sulfophenyl)hexyl]benzenesulfonic acid
CID 87104510
azane;2-hexan-3-yl-4-methylbenzenesulfonic acid
CID 87674725
4-methyl-2-octadecylbenzenesulfonic acid
CID 54163879
2,5-di(decan-2-yl)benzenesulfonic acid
CID 54370277
(2S)-2-fluorooctan-1-ol;4-methylbenzenesulfonic acid
CID 71352221
1-(2-fluoro-5-methylphenyl)undecan-1-ol
CID 115789089
4-methyl-2-(5-methylheptyl)benzenesulfonic acid
CID 20534379
2-(1-aminododecyl)-3,4-dimethylbenzenesulfonic acid
CID 139807845
heptan-2-ol;4-methylbenzenesulfonic acid
CID 71366776
3-dodecyl-2-hydroxy-4-propan-2-ylbenzenesulfonic acid
CID 20518048

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorononan-2-yl)-4-methylbenzenesulfonic acid?
The IUPAC name of 2-(3-fluorononan-2-yl)-4-methylbenzenesulfonic acid (CID 88511178) is 2-(3-fluorononan-2-yl)-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-(3-fluorononan-2-yl)-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-(3-fluorononan-2-yl)-4-methylbenzenesulfonic acid is CCCCCCC(F)C(C)c1cc(C)ccc1S(=O)(=O)O.
What is the InChIKey of 2-(3-fluorononan-2-yl)-4-methylbenzenesulfonic acid?
The InChIKey is FSETUMOHZKWXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FO3S/c1-4-5-6-7-8-15(17)13(3)14-11-12(2)9-10-16(14)21(18,19)20/h9-11,13,15H,4-8H2,1-3H3,(H,18,19,20).
What are the key properties of 2-(3-fluorononan-2-yl)-4-methylbenzenesulfonic acid?
2-(3-fluorononan-2-yl)-4-methylbenzenesulfonic acid has a molecular weight of 316.44 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorononan-2-yl)-4-methylbenzenesulfonic acid is sourced from PubChem (CID 88511178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).