1-chloro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene

C27H22ClF7O3S — CID 118220776

IUPAC1-chloro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene
SMILESO=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3ccccc3Cl)(C(F)(F)F)C(F)(F)F)cc2)CCCC1
InChIInChI=1S/C27H22ClF7O3S/c28-23-6-2-1-5-18(23)17-38-25(26(30,31)32,27(33,34)35)20-9-7-19(8-10-20)24(15-3-4-16-24)39(36,37)22-13-11-21(29)12-14-22/h1-2,5-14H,3-4,15-17H2
InChIKeyDOYKDSRUMLFCCJ-UHFFFAOYSA-N
MW594.98 g/mol
LogP8.26
Rot. Bonds7

About 1-chloro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene

1-chloro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene (PubChem CID 118220776) has the molecular formula C27H22ClF7O3S and a molecular weight of 594.98 g/mol. Its IUPAC name is 1-chloro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene.

Molecular Properties

Compound Name1-chloro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene
PubChem CID118220776
Molecular FormulaC27H22ClF7O3S
Molecular Weight594.98 g/mol
Exact Mass594.09
IUPAC Name1-chloro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene
SMILESO=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3ccccc3Cl)(C(F)(F)F)C(F)(F)F)cc2)CCCC1
InChIInChI=1S/C27H22ClF7O3S/c28-23-6-2-1-5-18(23)17-38-25(26(30,31)32,27(33,34)35)20-9-7-19(8-10-20)24(15-3-4-16-24)39(36,37)22-13-11-21(29)12-14-22/h1-2,5-14H,3-4,15-17H2
InChIKeyDOYKDSRUMLFCCJ-UHFFFAOYSA-N
XLogP8.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.98
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene?
The IUPAC name of 1-chloro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene (CID 118220776) is 1-chloro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene.
What is the SMILES notation for 1-chloro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene?
The canonical SMILES for 1-chloro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene is O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3ccccc3Cl)(C(F)(F)F)C(F)(F)F)cc2)CCCC1.
What is the InChIKey of 1-chloro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene?
The InChIKey is DOYKDSRUMLFCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF7O3S/c28-23-6-2-1-5-18(23)17-38-25(26(30,31)32,27(33,34)35)20-9-7-19(8-10-20)24(15-3-4-16-24)39(36,37)22-13-11-21(29)12-14-22/h1-2,5-14H,3-4,15-17H2.
What are the key properties of 1-chloro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene?
1-chloro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene has a molecular weight of 594.98 g/mol, XLogP of 8.26, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene is sourced from PubChem (CID 118220776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).