(4-methylsulfonylphenyl)-diphenylphosphane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid

C23H18F9O5PS2 — CID 171929353

IUPAC(4-methylsulfonylphenyl)-diphenylphosphane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
SMILESCS(=O)(=O)c1ccc(P(c2ccccc2)c2ccccc2)cc1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H17O2PS.C4HF9O3S/c1-23(20,21)19-14-12-18(13-15-19)22(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)
InChIKeyGTLJUOPCOJZIQR-UHFFFAOYSA-N
MW640.48 g/mol
LogP5.15
Rot. Bonds7

About (4-methylsulfonylphenyl)-diphenylphosphane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid

(4-methylsulfonylphenyl)-diphenylphosphane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid (PubChem CID 171929353) has the molecular formula C23H18F9O5PS2 and a molecular weight of 640.48 g/mol. Its IUPAC name is (4-methylsulfonylphenyl)-diphenylphosphane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name(4-methylsulfonylphenyl)-diphenylphosphane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
PubChem CID171929353
Molecular FormulaC23H18F9O5PS2
Molecular Weight640.48 g/mol
Exact Mass640.02
IUPAC Name(4-methylsulfonylphenyl)-diphenylphosphane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
SMILESCS(=O)(=O)c1ccc(P(c2ccccc2)c2ccccc2)cc1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H17O2PS.C4HF9O3S/c1-23(20,21)19-14-12-18(13-15-19)22(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)
InChIKeyGTLJUOPCOJZIQR-UHFFFAOYSA-N
XLogP5.15
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.48
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-methylsulfonyl-N,N-diphenylaniline;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 171922646
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;(4-methylsulfonylphenyl)-diphenylphosphane
CID 171922847
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;trimethyl(phenyl)azanium
CID 87848212
gold;trifluoromethanesulfonic acid;triphenylphosphane
CID 158410335
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;trimethyl(phenyl)azanium
CID 87986707
benzyl(trimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 86588803
diphenylphosphane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 171922780
CID 175862337
CID 175862337
1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;tris(4-tert-butylphenyl)phosphane
CID 171922881
sodium perfluoroheptanesulfonate
CID 87558139
methanol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 144756171
CID 87168941
CID 87168941

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonylphenyl)-diphenylphosphane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The IUPAC name of (4-methylsulfonylphenyl)-diphenylphosphane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid (CID 171929353) is (4-methylsulfonylphenyl)-diphenylphosphane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid.
What is the SMILES notation for (4-methylsulfonylphenyl)-diphenylphosphane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The canonical SMILES for (4-methylsulfonylphenyl)-diphenylphosphane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid is CS(=O)(=O)c1ccc(P(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-methylsulfonylphenyl)-diphenylphosphane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The InChIKey is GTLJUOPCOJZIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17O2PS.C4HF9O3S/c1-23(20,21)19-14-12-18(13-15-19)22(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-methylsulfonylphenyl)-diphenylphosphane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
(4-methylsulfonylphenyl)-diphenylphosphane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid has a molecular weight of 640.48 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonylphenyl)-diphenylphosphane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid is sourced from PubChem (CID 171929353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).