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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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).