1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene

C20H16F8O2S — CID 118212311

IUPAC1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene
SMILESO=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)CCCC1
InChIInChI=1S/C20H16F8O2S/c21-15-7-9-16(10-8-15)31(29,30)17(11-1-2-12-17)13-3-5-14(6-4-13)18(22,19(23,24)25)20(26,27)28/h3-10H,1-2,11-12H2
InChIKeyBRZMGCBYNWBKCQ-UHFFFAOYSA-N
MW472.40 g/mol
LogP6.36
Rot. Bonds4

About 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene

1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene (PubChem CID 118212311) has the molecular formula C20H16F8O2S and a molecular weight of 472.40 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene
PubChem CID118212311
Molecular FormulaC20H16F8O2S
Molecular Weight472.40 g/mol
Exact Mass472.07
IUPAC Name1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene
SMILESO=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)CCCC1
InChIInChI=1S/C20H16F8O2S/c21-15-7-9-16(10-8-15)31(29,30)17(11-1-2-12-17)13-3-5-14(6-4-13)18(22,19(23,24)25)20(26,27)28/h3-10H,1-2,11-12H2
InChIKeyBRZMGCBYNWBKCQ-UHFFFAOYSA-N
XLogP6.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.40
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene?
The IUPAC name of 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene (CID 118212311) is 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene.
What is the SMILES notation for 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene?
The canonical SMILES for 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene is O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)CCCC1.
What is the InChIKey of 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene?
The InChIKey is BRZMGCBYNWBKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F8O2S/c21-15-7-9-16(10-8-15)31(29,30)17(11-1-2-12-17)13-3-5-14(6-4-13)18(22,19(23,24)25)20(26,27)28/h3-10H,1-2,11-12H2.
What are the key properties of 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene?
1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene has a molecular weight of 472.40 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene is sourced from PubChem (CID 118212311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).