1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-prop-2-enoxypropan-2-yl)benzene

C23H21F7O3S — CID 118220774

IUPAC1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-prop-2-enoxypropan-2-yl)benzene
SMILESC=CCOC(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H21F7O3S/c1-2-15-33-21(22(25,26)27,23(28,29)30)17-7-5-16(6-8-17)20(13-3-4-14-20)34(31,32)19-11-9-18(24)10-12-19/h2,5-12H,1,3-4,13-15H2
InChIKeyMBRBOTNFDXVHHT-UHFFFAOYSA-N
MW510.47 g/mol
LogP6.59
Rot. Bonds7

About 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-prop-2-enoxypropan-2-yl)benzene

1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-prop-2-enoxypropan-2-yl)benzene (PubChem CID 118220774) has the molecular formula C23H21F7O3S and a molecular weight of 510.47 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-prop-2-enoxypropan-2-yl)benzene.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-prop-2-enoxypropan-2-yl)benzene
PubChem CID118220774
Molecular FormulaC23H21F7O3S
Molecular Weight510.47 g/mol
Exact Mass510.11
IUPAC Name1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-prop-2-enoxypropan-2-yl)benzene
SMILESC=CCOC(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H21F7O3S/c1-2-15-33-21(22(25,26)27,23(28,29)30)17-7-5-16(6-8-17)20(13-3-4-14-20)34(31,32)19-11-9-18(24)10-12-19/h2,5-12H,1,3-4,13-15H2
InChIKeyMBRBOTNFDXVHHT-UHFFFAOYSA-N
XLogP6.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.47
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-prop-2-enoxypropan-2-yl)benzene?
The IUPAC name of 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-prop-2-enoxypropan-2-yl)benzene (CID 118220774) is 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-prop-2-enoxypropan-2-yl)benzene.
What is the SMILES notation for 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-prop-2-enoxypropan-2-yl)benzene?
The canonical SMILES for 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-prop-2-enoxypropan-2-yl)benzene is C=CCOC(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-prop-2-enoxypropan-2-yl)benzene?
The InChIKey is MBRBOTNFDXVHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F7O3S/c1-2-15-33-21(22(25,26)27,23(28,29)30)17-7-5-16(6-8-17)20(13-3-4-14-20)34(31,32)19-11-9-18(24)10-12-19/h2,5-12H,1,3-4,13-15H2.
What are the key properties of 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-prop-2-enoxypropan-2-yl)benzene?
1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-prop-2-enoxypropan-2-yl)benzene has a molecular weight of 510.47 g/mol, XLogP of 6.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-prop-2-enoxypropan-2-yl)benzene is sourced from PubChem (CID 118220774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).