4-[bis[(3-fluorophenyl)methyl]amino]benzenesulfonic acid

C20H17F2NO3S — CID 12922656

IUPAC4-[bis[(3-fluorophenyl)methyl]amino]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(N(Cc2cccc(F)c2)Cc2cccc(F)c2)cc1
InChIInChI=1S/C20H17F2NO3S/c21-17-5-1-3-15(11-17)13-23(14-16-4-2-6-18(22)12-16)19-7-9-20(10-8-19)27(24,25)26/h1-12H,13-14H2,(H,24,25,26)
InChIKeySTSNPZFKVZVQSN-UHFFFAOYSA-N
MW389.42 g/mol
LogP4.42
Rot. Bonds6

About 4-[bis[(3-fluorophenyl)methyl]amino]benzenesulfonic acid

4-[bis[(3-fluorophenyl)methyl]amino]benzenesulfonic acid (PubChem CID 12922656) has the molecular formula C20H17F2NO3S and a molecular weight of 389.42 g/mol. Its IUPAC name is 4-[bis[(3-fluorophenyl)methyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[bis[(3-fluorophenyl)methyl]amino]benzenesulfonic acid
PubChem CID12922656
Molecular FormulaC20H17F2NO3S
Molecular Weight389.42 g/mol
Exact Mass389.09
IUPAC Name4-[bis[(3-fluorophenyl)methyl]amino]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(N(Cc2cccc(F)c2)Cc2cccc(F)c2)cc1
InChIInChI=1S/C20H17F2NO3S/c21-17-5-1-3-15(11-17)13-23(14-16-4-2-6-18(22)12-16)19-7-9-20(10-8-19)27(24,25)26/h1-12H,13-14H2,(H,24,25,26)
InChIKeySTSNPZFKVZVQSN-UHFFFAOYSA-N
XLogP4.42
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 54.42
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 4-[bis[(3-fluorophenyl)methyl]amino]benzenesulfonic acid?
The IUPAC name of 4-[bis[(3-fluorophenyl)methyl]amino]benzenesulfonic acid (CID 12922656) is 4-[bis[(3-fluorophenyl)methyl]amino]benzenesulfonic acid.
What is the SMILES notation for 4-[bis[(3-fluorophenyl)methyl]amino]benzenesulfonic acid?
The canonical SMILES for 4-[bis[(3-fluorophenyl)methyl]amino]benzenesulfonic acid is O=S(=O)(O)c1ccc(N(Cc2cccc(F)c2)Cc2cccc(F)c2)cc1.
What is the InChIKey of 4-[bis[(3-fluorophenyl)methyl]amino]benzenesulfonic acid?
The InChIKey is STSNPZFKVZVQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO3S/c21-17-5-1-3-15(11-17)13-23(14-16-4-2-6-18(22)12-16)19-7-9-20(10-8-19)27(24,25)26/h1-12H,13-14H2,(H,24,25,26).
What are the key properties of 4-[bis[(3-fluorophenyl)methyl]amino]benzenesulfonic acid?
4-[bis[(3-fluorophenyl)methyl]amino]benzenesulfonic acid has a molecular weight of 389.42 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis[(3-fluorophenyl)methyl]amino]benzenesulfonic acid is sourced from PubChem (CID 12922656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).