2-(2-fluoro-3-methoxypropyl)-4-methylbenzenesulfonic acid

C11H15FO4S — CID 88596368

IUPAC2-(2-fluoro-3-methoxypropyl)-4-methylbenzenesulfonic acid
SMILESCOCC(F)Cc1cc(C)ccc1S(=O)(=O)O
InChIInChI=1S/C11H15FO4S/c1-8-3-4-11(17(13,14)15)9(5-8)6-10(12)7-16-2/h3-5,10H,6-7H2,1-2H3,(H,13,14,15)
InChIKeyVPEQPTPVKNKXOL-UHFFFAOYSA-N
MW262.30 g/mol
LogP1.77
Rot. Bonds5

About 2-(2-fluoro-3-methoxypropyl)-4-methylbenzenesulfonic acid

2-(2-fluoro-3-methoxypropyl)-4-methylbenzenesulfonic acid (PubChem CID 88596368) has the molecular formula C11H15FO4S and a molecular weight of 262.30 g/mol. Its IUPAC name is 2-(2-fluoro-3-methoxypropyl)-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-(2-fluoro-3-methoxypropyl)-4-methylbenzenesulfonic acid
PubChem CID88596368
Molecular FormulaC11H15FO4S
Molecular Weight262.30 g/mol
Exact Mass262.07
IUPAC Name2-(2-fluoro-3-methoxypropyl)-4-methylbenzenesulfonic acid
SMILESCOCC(F)Cc1cc(C)ccc1S(=O)(=O)O
InChIInChI=1S/C11H15FO4S/c1-8-3-4-11(17(13,14)15)9(5-8)6-10(12)7-16-2/h3-5,10H,6-7H2,1-2H3,(H,13,14,15)
InChIKeyVPEQPTPVKNKXOL-UHFFFAOYSA-N
XLogP1.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluorodecyl)-4-methylbenzenesulfonic acid
CID 88618423
2-(fluoromethyl)-4-methylbenzenesulfonic acid
CID 87154688
2-[(3S)-3-hydroxy-4-(5-methyl-2-sulfophenyl)butyl]-4-methylbenzenesulfonic acid
CID 118646437
2-[3-[(1S)-1-ethoxyethoxy]-2-methylpropyl]-4-methylbenzenesulfonic acid
CID 54510364
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
2-(2-hexyldecyl)-4-methylbenzenesulfonic acid
CID 86648274
4-methyl-2-prop-2-ynylbenzenesulfonic acid
CID 87262958
2-[3-[bis(4-fluorophenyl)methoxy]propyl]-4-methylbenzenesulfonic acid
CID 88599160
2-(2-formamidoethyl)-4-methylbenzenesulfonic acid
CID 88823138
4-methyl-2-[2-(5-methyl-2-sulfophenyl)hexyl]benzenesulfonic acid
CID 87104510
4-methyl-2-(5-methylheptyl)benzenesulfonic acid
CID 20534379

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-3-methoxypropyl)-4-methylbenzenesulfonic acid?
The IUPAC name of 2-(2-fluoro-3-methoxypropyl)-4-methylbenzenesulfonic acid (CID 88596368) is 2-(2-fluoro-3-methoxypropyl)-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-(2-fluoro-3-methoxypropyl)-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-(2-fluoro-3-methoxypropyl)-4-methylbenzenesulfonic acid is COCC(F)Cc1cc(C)ccc1S(=O)(=O)O.
What is the InChIKey of 2-(2-fluoro-3-methoxypropyl)-4-methylbenzenesulfonic acid?
The InChIKey is VPEQPTPVKNKXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FO4S/c1-8-3-4-11(17(13,14)15)9(5-8)6-10(12)7-16-2/h3-5,10H,6-7H2,1-2H3,(H,13,14,15).
What are the key properties of 2-(2-fluoro-3-methoxypropyl)-4-methylbenzenesulfonic acid?
2-(2-fluoro-3-methoxypropyl)-4-methylbenzenesulfonic acid has a molecular weight of 262.30 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-3-methoxypropyl)-4-methylbenzenesulfonic acid is sourced from PubChem (CID 88596368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).