4-methylsulfonyl-N,N-diphenylaniline;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid

C23H18F9NO5S2 — CID 171922646

IUPAC4-methylsulfonyl-N,N-diphenylaniline;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
SMILESCS(=O)(=O)c1ccc(N(c2ccccc2)c2ccccc2)cc1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H17NO2S.C4HF9O3S/c1-23(21,22)19-14-12-18(13-15-19)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h2-15H,1H3;(H,14,15,16)
InChIKeyKYRTWHDOYZFPOG-UHFFFAOYSA-N
MW623.52 g/mol
LogP6.86
Rot. Bonds7

About 4-methylsulfonyl-N,N-diphenylaniline;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid

4-methylsulfonyl-N,N-diphenylaniline;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid (PubChem CID 171922646) has the molecular formula C23H18F9NO5S2 and a molecular weight of 623.52 g/mol. Its IUPAC name is 4-methylsulfonyl-N,N-diphenylaniline;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-methylsulfonyl-N,N-diphenylaniline;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
PubChem CID171922646
Molecular FormulaC23H18F9NO5S2
Molecular Weight623.52 g/mol
Exact Mass623.05
IUPAC Name4-methylsulfonyl-N,N-diphenylaniline;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
SMILESCS(=O)(=O)c1ccc(N(c2ccccc2)c2ccccc2)cc1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H17NO2S.C4HF9O3S/c1-23(21,22)19-14-12-18(13-15-19)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h2-15H,1H3;(H,14,15,16)
InChIKeyKYRTWHDOYZFPOG-UHFFFAOYSA-N
XLogP6.86
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.52
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_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 4-methylsulfonyl-N,N-diphenylaniline;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The IUPAC name of 4-methylsulfonyl-N,N-diphenylaniline;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid (CID 171922646) is 4-methylsulfonyl-N,N-diphenylaniline;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid.
What is the SMILES notation for 4-methylsulfonyl-N,N-diphenylaniline;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The canonical SMILES for 4-methylsulfonyl-N,N-diphenylaniline;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid is CS(=O)(=O)c1ccc(N(c2ccccc2)c2ccccc2)cc1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-methylsulfonyl-N,N-diphenylaniline;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The InChIKey is KYRTWHDOYZFPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2S.C4HF9O3S/c1-23(21,22)19-14-12-18(13-15-19)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h2-15H,1H3;(H,14,15,16).
What are the key properties of 4-methylsulfonyl-N,N-diphenylaniline;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
4-methylsulfonyl-N,N-diphenylaniline;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid has a molecular weight of 623.52 g/mol, XLogP of 6.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-N,N-diphenylaniline;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid is sourced from PubChem (CID 171922646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).