1-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4-tetrahydrochrysene

C27H23F3O2S — CID 175305946

IUPAC1-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4-tetrahydrochrysene
SMILESCCC1CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2c1ccc1c2ccc2ccccc21
InChIInChI=1S/C27H23F3O2S/c1-2-17-11-15-25(33(31,32)20-8-5-7-19(16-20)27(28,29)30)26-22(17)13-14-23-21-9-4-3-6-18(21)10-12-24(23)26/h3-10,12-14,16-17,25H,2,11,15H2,1H3
InChIKeyUCGDZKCXGOHSQI-UHFFFAOYSA-N
MW468.54 g/mol
LogP7.81
Rot. Bonds3

About 1-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4-tetrahydrochrysene

1-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4-tetrahydrochrysene (PubChem CID 175305946) has the molecular formula C27H23F3O2S and a molecular weight of 468.54 g/mol. Its IUPAC name is 1-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Name1-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4-tetrahydrochrysene
PubChem CID175305946
Molecular FormulaC27H23F3O2S
Molecular Weight468.54 g/mol
Exact Mass468.14
IUPAC Name1-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4-tetrahydrochrysene
SMILESCCC1CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2c1ccc1c2ccc2ccccc21
InChIInChI=1S/C27H23F3O2S/c1-2-17-11-15-25(33(31,32)20-8-5-7-19(16-20)27(28,29)30)26-22(17)13-14-23-21-9-4-3-6-18(21)10-12-24(23)26/h3-10,12-14,16-17,25H,2,11,15H2,1H3
InChIKeyUCGDZKCXGOHSQI-UHFFFAOYSA-N
XLogP7.81
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.54
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4-tetrahydrochrysene
CID 174834184
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CID 11849343
2-[2-bromo-4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene
CID 174833805
(3S)-1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one
CID 99827767
N-ethyl-3-[3-(trifluoromethyl)phenyl]sulfonylcyclopentan-1-amine
CID 64722840
ethyl 4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate
CID 123587350
N-cyclopropyl-N-(1,2,3,4-tetrahydrochrysen-4-yl)-3-(trifluoromethyl)benzamide
CID 174881497
N,N-diethyl-3-(trifluoromethyl)benzenesulfonamide
CID 5088839
1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-one
CID 64643363
[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methanamine
CID 67054689
1-(3-methoxycyclobutyl)sulfonyl-3-(trifluoromethyl)benzene
CID 67054918
2-[3-(trifluoromethyl)phenyl]sulfonylcyclopentan-1-amine
CID 64644682

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4-tetrahydrochrysene?
The IUPAC name of 1-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4-tetrahydrochrysene (CID 175305946) is 1-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for 1-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4-tetrahydrochrysene?
The canonical SMILES for 1-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4-tetrahydrochrysene is CCC1CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2c1ccc1c2ccc2ccccc21.
What is the InChIKey of 1-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4-tetrahydrochrysene?
The InChIKey is UCGDZKCXGOHSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3O2S/c1-2-17-11-15-25(33(31,32)20-8-5-7-19(16-20)27(28,29)30)26-22(17)13-14-23-21-9-4-3-6-18(21)10-12-24(23)26/h3-10,12-14,16-17,25H,2,11,15H2,1H3.
What are the key properties of 1-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4-tetrahydrochrysene?
1-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4-tetrahydrochrysene has a molecular weight of 468.54 g/mol, XLogP of 7.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 175305946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).