1-[1-(benzenesulfonyl)cyclopentyl]-4-(1,1,2,2,2-pentafluoroethyl)benzene

C19H17F5O2S — CID 150543071

IUPAC1-[1-(benzenesulfonyl)cyclopentyl]-4-(1,1,2,2,2-pentafluoroethyl)benzene
SMILESO=S(=O)(c1ccccc1)C1(c2ccc(C(F)(F)C(F)(F)F)cc2)CCCC1
InChIInChI=1S/C19H17F5O2S/c20-18(21,19(22,23)24)15-10-8-14(9-11-15)17(12-4-5-13-17)27(25,26)16-6-2-1-3-7-16/h1-3,6-11H,4-5,12-13H2
InChIKeyIGHHMEGMSBOALL-UHFFFAOYSA-N
MW404.40 g/mol
LogP5.58
Rot. Bonds4

About 1-[1-(benzenesulfonyl)cyclopentyl]-4-(1,1,2,2,2-pentafluoroethyl)benzene

1-[1-(benzenesulfonyl)cyclopentyl]-4-(1,1,2,2,2-pentafluoroethyl)benzene (PubChem CID 150543071) has the molecular formula C19H17F5O2S and a molecular weight of 404.40 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)cyclopentyl]-4-(1,1,2,2,2-pentafluoroethyl)benzene.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)cyclopentyl]-4-(1,1,2,2,2-pentafluoroethyl)benzene
PubChem CID150543071
Molecular FormulaC19H17F5O2S
Molecular Weight404.40 g/mol
Exact Mass404.09
IUPAC Name1-[1-(benzenesulfonyl)cyclopentyl]-4-(1,1,2,2,2-pentafluoroethyl)benzene
SMILESO=S(=O)(c1ccccc1)C1(c2ccc(C(F)(F)C(F)(F)F)cc2)CCCC1
InChIInChI=1S/C19H17F5O2S/c20-18(21,19(22,23)24)15-10-8-14(9-11-15)17(12-4-5-13-17)27(25,26)16-6-2-1-3-7-16/h1-3,6-11H,4-5,12-13H2
InChIKeyIGHHMEGMSBOALL-UHFFFAOYSA-N
XLogP5.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.40
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)cyclopentyl]-4-(1,1,2,2,2-pentafluoroethyl)benzene?
The IUPAC name of 1-[1-(benzenesulfonyl)cyclopentyl]-4-(1,1,2,2,2-pentafluoroethyl)benzene (CID 150543071) is 1-[1-(benzenesulfonyl)cyclopentyl]-4-(1,1,2,2,2-pentafluoroethyl)benzene.
What is the SMILES notation for 1-[1-(benzenesulfonyl)cyclopentyl]-4-(1,1,2,2,2-pentafluoroethyl)benzene?
The canonical SMILES for 1-[1-(benzenesulfonyl)cyclopentyl]-4-(1,1,2,2,2-pentafluoroethyl)benzene is O=S(=O)(c1ccccc1)C1(c2ccc(C(F)(F)C(F)(F)F)cc2)CCCC1.
What is the InChIKey of 1-[1-(benzenesulfonyl)cyclopentyl]-4-(1,1,2,2,2-pentafluoroethyl)benzene?
The InChIKey is IGHHMEGMSBOALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F5O2S/c20-18(21,19(22,23)24)15-10-8-14(9-11-15)17(12-4-5-13-17)27(25,26)16-6-2-1-3-7-16/h1-3,6-11H,4-5,12-13H2.
What are the key properties of 1-[1-(benzenesulfonyl)cyclopentyl]-4-(1,1,2,2,2-pentafluoroethyl)benzene?
1-[1-(benzenesulfonyl)cyclopentyl]-4-(1,1,2,2,2-pentafluoroethyl)benzene has a molecular weight of 404.40 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)cyclopentyl]-4-(1,1,2,2,2-pentafluoroethyl)benzene is sourced from PubChem (CID 150543071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).