2-[3-[bis(4-fluorophenyl)methoxy]propyl]-4-methylbenzenesulfonic acid

C23H22F2O4S — CID 88599160

IUPAC2-[3-[bis(4-fluorophenyl)methoxy]propyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CCCOC(c2ccc(F)cc2)c2ccc(F)cc2)c1
InChIInChI=1S/C23H22F2O4S/c1-16-4-13-22(30(26,27)28)19(15-16)3-2-14-29-23(17-5-9-20(24)10-6-17)18-7-11-21(25)12-8-18/h4-13,15,23H,2-3,14H2,1H3,(H,26,27,28)
InChIKeyPVTVGMGXGFBFGT-UHFFFAOYSA-N
MW432.49 g/mol
LogP5.26
Rot. Bonds8

About 2-[3-[bis(4-fluorophenyl)methoxy]propyl]-4-methylbenzenesulfonic acid

2-[3-[bis(4-fluorophenyl)methoxy]propyl]-4-methylbenzenesulfonic acid (PubChem CID 88599160) has the molecular formula C23H22F2O4S and a molecular weight of 432.49 g/mol. Its IUPAC name is 2-[3-[bis(4-fluorophenyl)methoxy]propyl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[3-[bis(4-fluorophenyl)methoxy]propyl]-4-methylbenzenesulfonic acid
PubChem CID88599160
Molecular FormulaC23H22F2O4S
Molecular Weight432.49 g/mol
Exact Mass432.12
IUPAC Name2-[3-[bis(4-fluorophenyl)methoxy]propyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CCCOC(c2ccc(F)cc2)c2ccc(F)cc2)c1
InChIInChI=1S/C23H22F2O4S/c1-16-4-13-22(30(26,27)28)19(15-16)3-2-14-29-23(17-5-9-20(24)10-6-17)18-7-11-21(25)12-8-18/h4-13,15,23H,2-3,14H2,1H3,(H,26,27,28)
InChIKeyPVTVGMGXGFBFGT-UHFFFAOYSA-N
XLogP5.26
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.49
LogP ≤ 55.26
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-[bis(4-fluorophenyl)methoxy]propyl]-4-methylbenzenesulfonic acid?
The IUPAC name of 2-[3-[bis(4-fluorophenyl)methoxy]propyl]-4-methylbenzenesulfonic acid (CID 88599160) is 2-[3-[bis(4-fluorophenyl)methoxy]propyl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[3-[bis(4-fluorophenyl)methoxy]propyl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[3-[bis(4-fluorophenyl)methoxy]propyl]-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(CCCOC(c2ccc(F)cc2)c2ccc(F)cc2)c1.
What is the InChIKey of 2-[3-[bis(4-fluorophenyl)methoxy]propyl]-4-methylbenzenesulfonic acid?
The InChIKey is PVTVGMGXGFBFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2O4S/c1-16-4-13-22(30(26,27)28)19(15-16)3-2-14-29-23(17-5-9-20(24)10-6-17)18-7-11-21(25)12-8-18/h4-13,15,23H,2-3,14H2,1H3,(H,26,27,28).
What are the key properties of 2-[3-[bis(4-fluorophenyl)methoxy]propyl]-4-methylbenzenesulfonic acid?
2-[3-[bis(4-fluorophenyl)methoxy]propyl]-4-methylbenzenesulfonic acid has a molecular weight of 432.49 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[bis(4-fluorophenyl)methoxy]propyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 88599160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).