(4aS,8aS)-5,5,8a-trimethyl-3-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-chromene

C26H29F3O3S — CID 132543924

IUPAC(4aS,8aS)-5,5,8a-trimethyl-3-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-chromene
SMILESCc1ccc(S(=O)(=O)C2=C(c3ccc(C(F)(F)F)cc3)O[C@@]3(C)CCCC(C)(C)[C@@H]3C2)cc1
InChIInChI=1S/C26H29F3O3S/c1-17-6-12-20(13-7-17)33(30,31)21-16-22-24(2,3)14-5-15-25(22,4)32-23(21)18-8-10-19(11-9-18)26(27,28)29/h6-13,22H,5,14-16H2,1-4H3/t22-,25-/m0/s1
InChIKeyBBAIWYZIEUEDGP-DHLKQENFSA-N
MW478.58 g/mol
LogP7.16
Rot. Bonds3

About (4aS,8aS)-5,5,8a-trimethyl-3-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-chromene

(4aS,8aS)-5,5,8a-trimethyl-3-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-chromene (PubChem CID 132543924) has the molecular formula C26H29F3O3S and a molecular weight of 478.58 g/mol. Its IUPAC name is (4aS,8aS)-5,5,8a-trimethyl-3-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-chromene.

Molecular Properties

Compound Name(4aS,8aS)-5,5,8a-trimethyl-3-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-chromene
PubChem CID132543924
Molecular FormulaC26H29F3O3S
Molecular Weight478.58 g/mol
Exact Mass478.18
IUPAC Name(4aS,8aS)-5,5,8a-trimethyl-3-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-chromene
SMILESCc1ccc(S(=O)(=O)C2=C(c3ccc(C(F)(F)F)cc3)O[C@@]3(C)CCCC(C)(C)[C@@H]3C2)cc1
InChIInChI=1S/C26H29F3O3S/c1-17-6-12-20(13-7-17)33(30,31)21-16-22-24(2,3)14-5-15-25(22,4)32-23(21)18-8-10-19(11-9-18)26(27,28)29/h6-13,22H,5,14-16H2,1-4H3/t22-,25-/m0/s1
InChIKeyBBAIWYZIEUEDGP-DHLKQENFSA-N
XLogP7.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.58
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4aS,8aS)-2-(4-fluorophenyl)-5,5,8a-trimethyl-3-(4-methylphenyl)sulfonyl-4a,6,7,8-tetrahydro-4H-chromene
CID 132543922
1-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbenzene
CID 25017943
2,2-dimethyl-5-(4-methylphenyl)sulfonyl-6-phenyl-3,4-dihydropyran
CID 132838054
2,3,5,5,8a-pentamethyl-4a,6,7,8-tetrahydro-4H-chromene
CID 573164
5-(benzenesulfonyl)-3-(bromomethyl)-1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine
CID 175408517
1-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzene
CID 59630308
[(2R,5R)-5-methyl-5-[4-(trifluoromethyl)phenyl]oxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 90087057
1-methyl-4-(trifluoromethyl)benzene bromide
CID 158317252
4-methyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 154713229
1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzene
CID 177388771
1-[4-fluoro-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-(trifluoromethyl)benzene
CID 22917511
1-[4-methyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-(trifluoromethyl)benzene
CID 22917692

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-5,5,8a-trimethyl-3-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-chromene?
The IUPAC name of (4aS,8aS)-5,5,8a-trimethyl-3-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-chromene (CID 132543924) is (4aS,8aS)-5,5,8a-trimethyl-3-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-chromene.
What is the SMILES notation for (4aS,8aS)-5,5,8a-trimethyl-3-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-chromene?
The canonical SMILES for (4aS,8aS)-5,5,8a-trimethyl-3-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-chromene is Cc1ccc(S(=O)(=O)C2=C(c3ccc(C(F)(F)F)cc3)O[C@@]3(C)CCCC(C)(C)[C@@H]3C2)cc1.
What is the InChIKey of (4aS,8aS)-5,5,8a-trimethyl-3-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-chromene?
The InChIKey is BBAIWYZIEUEDGP-DHLKQENFSA-N. The full InChI is InChI=1S/C26H29F3O3S/c1-17-6-12-20(13-7-17)33(30,31)21-16-22-24(2,3)14-5-15-25(22,4)32-23(21)18-8-10-19(11-9-18)26(27,28)29/h6-13,22H,5,14-16H2,1-4H3/t22-,25-/m0/s1.
What are the key properties of (4aS,8aS)-5,5,8a-trimethyl-3-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-chromene?
(4aS,8aS)-5,5,8a-trimethyl-3-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-chromene has a molecular weight of 478.58 g/mol, XLogP of 7.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-5,5,8a-trimethyl-3-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-chromene is sourced from PubChem (CID 132543924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).