3-[2-(2,4-difluorophenyl)ethoxy]propane-1-sulfonic acid

C11H14F2O4S — CID 88726650

IUPAC3-[2-(2,4-difluorophenyl)ethoxy]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCOCCc1ccc(F)cc1F
InChIInChI=1S/C11H14F2O4S/c12-10-3-2-9(11(13)8-10)4-6-17-5-1-7-18(14,15)16/h2-3,8H,1,4-7H2,(H,14,15,16)
InChIKeyBTQSJGFVAVOKHD-UHFFFAOYSA-N
MW280.29 g/mol
LogP1.80
Rot. Bonds7

About 3-[2-(2,4-difluorophenyl)ethoxy]propane-1-sulfonic acid

3-[2-(2,4-difluorophenyl)ethoxy]propane-1-sulfonic acid (PubChem CID 88726650) has the molecular formula C11H14F2O4S and a molecular weight of 280.29 g/mol. Its IUPAC name is 3-[2-(2,4-difluorophenyl)ethoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-(2,4-difluorophenyl)ethoxy]propane-1-sulfonic acid
PubChem CID88726650
Molecular FormulaC11H14F2O4S
Molecular Weight280.29 g/mol
Exact Mass280.06
IUPAC Name3-[2-(2,4-difluorophenyl)ethoxy]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCOCCc1ccc(F)cc1F
InChIInChI=1S/C11H14F2O4S/c12-10-3-2-9(11(13)8-10)4-6-17-5-1-7-18(14,15)16/h2-3,8H,1,4-7H2,(H,14,15,16)
InChIKeyBTQSJGFVAVOKHD-UHFFFAOYSA-N
XLogP1.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Sodium 1-hydroxy-2-phenylethane-1-sulfonate
CID 23688360
2,2-Difluoro-2-(4-fluorophenyl)ethyl trifluoromethanesulfonate
CID 118938600
1-Hydroxy-2-phenyl-1-propanesulfonic acid
CID 434956
Trifluoromethanesulfonic acid phenethyl ester
CID 11149470
2-Methoxy-3-phenylpropane-1-sulfonyl chloride
CID 115046417
3-(4-Fluorophenyl)-2-methoxypropane-1-sulfonyl chloride
CID 131449573
5-(4-Ethenylphenyl)perfluoro-3-oxapentylsulfonic acid
CID 49818333
2-[2-(4-Ethylphenyl)-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
CID 49818335
4-(2,4-Difluorophenyl)-5,6-dihydrooxathiine 2,2-dioxide
CID 10911816
1-Hydroxy-2-phenylethanesulfonic acid
CID 242678
(+)-2-(2-Fluorophenyl)-1-methylethyl mesylate
CID 12070580
2-Fluorophenylpropyl mesylate
CID 12071461

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-difluorophenyl)ethoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[2-(2,4-difluorophenyl)ethoxy]propane-1-sulfonic acid (CID 88726650) is 3-[2-(2,4-difluorophenyl)ethoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-(2,4-difluorophenyl)ethoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-(2,4-difluorophenyl)ethoxy]propane-1-sulfonic acid is O=S(=O)(O)CCCOCCc1ccc(F)cc1F.
What is the InChIKey of 3-[2-(2,4-difluorophenyl)ethoxy]propane-1-sulfonic acid?
The InChIKey is BTQSJGFVAVOKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2O4S/c12-10-3-2-9(11(13)8-10)4-6-17-5-1-7-18(14,15)16/h2-3,8H,1,4-7H2,(H,14,15,16).
What are the key properties of 3-[2-(2,4-difluorophenyl)ethoxy]propane-1-sulfonic acid?
3-[2-(2,4-difluorophenyl)ethoxy]propane-1-sulfonic acid has a molecular weight of 280.29 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-difluorophenyl)ethoxy]propane-1-sulfonic acid is sourced from PubChem (CID 88726650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).