3-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxypropan-1-ol

C23H23F7O4S — CID 118220791

IUPAC3-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxypropan-1-ol
SMILESO=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCCCO)(C(F)(F)F)C(F)(F)F)cc2)CCCC1
InChIInChI=1S/C23H23F7O4S/c24-18-8-10-19(11-9-18)35(32,33)20(12-1-2-13-20)16-4-6-17(7-5-16)21(22(25,26)27,23(28,29)30)34-15-3-14-31/h4-11,31H,1-3,12-15H2
InChIKeyYSSNMFQVAQOFNN-UHFFFAOYSA-N
MW528.49 g/mol
LogP5.79
Rot. Bonds8

About 3-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxypropan-1-ol

3-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxypropan-1-ol (PubChem CID 118220791) has the molecular formula C23H23F7O4S and a molecular weight of 528.49 g/mol. Its IUPAC name is 3-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxypropan-1-ol.

Molecular Properties

Compound Name3-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxypropan-1-ol
PubChem CID118220791
Molecular FormulaC23H23F7O4S
Molecular Weight528.49 g/mol
Exact Mass528.12
IUPAC Name3-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxypropan-1-ol
SMILESO=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCCCO)(C(F)(F)F)C(F)(F)F)cc2)CCCC1
InChIInChI=1S/C23H23F7O4S/c24-18-8-10-19(11-9-18)35(32,33)20(12-1-2-13-20)16-4-6-17(7-5-16)21(22(25,26)27,23(28,29)30)34-15-3-14-31/h4-11,31H,1-3,12-15H2
InChIKeyYSSNMFQVAQOFNN-UHFFFAOYSA-N
XLogP5.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.49
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxypropan-1-ol?
The IUPAC name of 3-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxypropan-1-ol (CID 118220791) is 3-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxypropan-1-ol.
What is the SMILES notation for 3-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxypropan-1-ol?
The canonical SMILES for 3-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxypropan-1-ol is O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCCCO)(C(F)(F)F)C(F)(F)F)cc2)CCCC1.
What is the InChIKey of 3-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxypropan-1-ol?
The InChIKey is YSSNMFQVAQOFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F7O4S/c24-18-8-10-19(11-9-18)35(32,33)20(12-1-2-13-20)16-4-6-17(7-5-16)21(22(25,26)27,23(28,29)30)34-15-3-14-31/h4-11,31H,1-3,12-15H2.
What are the key properties of 3-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxypropan-1-ol?
3-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxypropan-1-ol has a molecular weight of 528.49 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxypropan-1-ol is sourced from PubChem (CID 118220791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).