4-[(4-fluorophenyl)methoxy]benzenesulfonic acid

C13H11FO4S — CID 18179457

IUPAC4-[(4-fluorophenyl)methoxy]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(OCc2ccc(F)cc2)cc1
InChIInChI=1S/C13H11FO4S/c14-11-3-1-10(2-4-11)9-18-12-5-7-13(8-6-12)19(15,16)17/h1-8H,9H2,(H,15,16,17)
InChIKeyGBZWPSVGNVIICB-UHFFFAOYSA-N
MW282.29 g/mol
LogP2.65
Rot. Bonds4

About 4-[(4-fluorophenyl)methoxy]benzenesulfonic acid

4-[(4-fluorophenyl)methoxy]benzenesulfonic acid (PubChem CID 18179457) has the molecular formula C13H11FO4S and a molecular weight of 282.29 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methoxy]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methoxy]benzenesulfonic acid
PubChem CID18179457
Molecular FormulaC13H11FO4S
Molecular Weight282.29 g/mol
Exact Mass282.04
IUPAC Name4-[(4-fluorophenyl)methoxy]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(OCc2ccc(F)cc2)cc1
InChIInChI=1S/C13H11FO4S/c14-11-3-1-10(2-4-11)9-18-12-5-7-13(8-6-12)19(15,16)17/h1-8H,9H2,(H,15,16,17)
InChIKeyGBZWPSVGNVIICB-UHFFFAOYSA-N
XLogP2.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 52.65
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

Sodium p-perfluorous nonenoxybenzene sulfonate
CID 101233334
4-(Benzyloxy)benzene-1-sulfonamide
CID 19374444
4-Sulfophenylmethallyl ether
CID 23677970
4-[(2,3,4,5,6-Pentafluorophenyl)methoxy]benzenesulfonamide
CID 118729473
1,1-Dioxido-1-benzothien-3-yl 4-fluorophenyl ether
CID 2187358
4-[(4-Fluorophenyl)methoxy]benzenesulfonamide
CID 43342474
4-(2-Phenylethoxy)benzenesulfonamide
CID 43342475
4-(3-Phenylprop-2-ynoxy)benzenesulfonamide
CID 118729474
1-(Trifluoromethylsulfonyl)-4-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]benzene
CID 9846486
4-Trifluoromethylthiobenzyl 4-trifluoromethylsulfonylphenyl ether
CID 18185327
4-((10-(4-Sulfophenoxy)decyl)oxy)benzenesulfonic acid
CID 435710
4-(Perfluoro(2,2-bis(1-methylethyl)(1-methyl)ethen-1-yloxy))benzenesulfonic acid
CID 22457140

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methoxy]benzenesulfonic acid?
The IUPAC name of 4-[(4-fluorophenyl)methoxy]benzenesulfonic acid (CID 18179457) is 4-[(4-fluorophenyl)methoxy]benzenesulfonic acid.
What is the SMILES notation for 4-[(4-fluorophenyl)methoxy]benzenesulfonic acid?
The canonical SMILES for 4-[(4-fluorophenyl)methoxy]benzenesulfonic acid is O=S(=O)(O)c1ccc(OCc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)methoxy]benzenesulfonic acid?
The InChIKey is GBZWPSVGNVIICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FO4S/c14-11-3-1-10(2-4-11)9-18-12-5-7-13(8-6-12)19(15,16)17/h1-8H,9H2,(H,15,16,17).
What are the key properties of 4-[(4-fluorophenyl)methoxy]benzenesulfonic acid?
4-[(4-fluorophenyl)methoxy]benzenesulfonic acid has a molecular weight of 282.29 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methoxy]benzenesulfonic acid is sourced from PubChem (CID 18179457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).