(2-methyl-1,1-diphenylpropyl)sulfanyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

C24H17F17O3S2 — CID 87920974

IUPAC(2-methyl-1,1-diphenylpropyl)sulfanyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESCC(C)C(SOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H17F17O3S2/c1-13(2)16(14-9-5-3-6-10-14,15-11-7-4-8-12-15)45-44-46(42,43)24(40,41)22(35,36)20(31,32)18(27,28)17(25,26)19(29,30)21(33,34)23(37,38)39/h3-13H,1-2H3
InChIKeyZIOVKNLUPCVPQT-UHFFFAOYSA-N
MW740.50 g/mol
LogP9.55
Rot. Bonds13

About (2-methyl-1,1-diphenylpropyl)sulfanyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

(2-methyl-1,1-diphenylpropyl)sulfanyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (PubChem CID 87920974) has the molecular formula C24H17F17O3S2 and a molecular weight of 740.50 g/mol. Its IUPAC name is (2-methyl-1,1-diphenylpropyl)sulfanyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.

Molecular Properties

Compound Name(2-methyl-1,1-diphenylpropyl)sulfanyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
PubChem CID87920974
Molecular FormulaC24H17F17O3S2
Molecular Weight740.50 g/mol
Exact Mass740.03
IUPAC Name(2-methyl-1,1-diphenylpropyl)sulfanyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESCC(C)C(SOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H17F17O3S2/c1-13(2)16(14-9-5-3-6-10-14,15-11-7-4-8-12-15)45-44-46(42,43)24(40,41)22(35,36)20(31,32)18(27,28)17(25,26)19(29,30)21(33,34)23(37,38)39/h3-13H,1-2H3
InChIKeyZIOVKNLUPCVPQT-UHFFFAOYSA-N
XLogP9.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.50
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-methyl-1,1-diphenylpropyl)sulfanyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,1-diphenylpropyl)sulfanyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The IUPAC name of (2-methyl-1,1-diphenylpropyl)sulfanyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (CID 87920974) is (2-methyl-1,1-diphenylpropyl)sulfanyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.
What is the SMILES notation for (2-methyl-1,1-diphenylpropyl)sulfanyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The canonical SMILES for (2-methyl-1,1-diphenylpropyl)sulfanyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is CC(C)C(SOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2-methyl-1,1-diphenylpropyl)sulfanyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The InChIKey is ZIOVKNLUPCVPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F17O3S2/c1-13(2)16(14-9-5-3-6-10-14,15-11-7-4-8-12-15)45-44-46(42,43)24(40,41)22(35,36)20(31,32)18(27,28)17(25,26)19(29,30)21(33,34)23(37,38)39/h3-13H,1-2H3.
What are the key properties of (2-methyl-1,1-diphenylpropyl)sulfanyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
(2-methyl-1,1-diphenylpropyl)sulfanyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate has a molecular weight of 740.50 g/mol, XLogP of 9.55, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,1-diphenylpropyl)sulfanyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is sourced from PubChem (CID 87920974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).