(4aS,8aS)-2-(4-fluorophenyl)-5,5,8a-trimethyl-3-(4-methylphenyl)sulfonyl-4a,6,7,8-tetrahydro-4H-chromene

C25H29FO3S — CID 132543922

IUPAC(4aS,8aS)-2-(4-fluorophenyl)-5,5,8a-trimethyl-3-(4-methylphenyl)sulfonyl-4a,6,7,8-tetrahydro-4H-chromene
SMILESCc1ccc(S(=O)(=O)C2=C(c3ccc(F)cc3)O[C@@]3(C)CCCC(C)(C)[C@@H]3C2)cc1
InChIInChI=1S/C25H29FO3S/c1-17-6-12-20(13-7-17)30(27,28)21-16-22-24(2,3)14-5-15-25(22,4)29-23(21)18-8-10-19(26)11-9-18/h6-13,22H,5,14-16H2,1-4H3/t22-,25-/m0/s1
InChIKeyGEWFWKOLDXBBKY-DHLKQENFSA-N
MW428.57 g/mol
LogP6.28
Rot. Bonds3

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

(4aS,8aS)-2-(4-fluorophenyl)-5,5,8a-trimethyl-3-(4-methylphenyl)sulfonyl-4a,6,7,8-tetrahydro-4H-chromene (PubChem CID 132543922) has the molecular formula C25H29FO3S and a molecular weight of 428.57 g/mol. Its IUPAC name is (4aS,8aS)-2-(4-fluorophenyl)-5,5,8a-trimethyl-3-(4-methylphenyl)sulfonyl-4a,6,7,8-tetrahydro-4H-chromene.

Molecular Properties

Compound Name(4aS,8aS)-2-(4-fluorophenyl)-5,5,8a-trimethyl-3-(4-methylphenyl)sulfonyl-4a,6,7,8-tetrahydro-4H-chromene
PubChem CID132543922
Molecular FormulaC25H29FO3S
Molecular Weight428.57 g/mol
Exact Mass428.18
IUPAC Name(4aS,8aS)-2-(4-fluorophenyl)-5,5,8a-trimethyl-3-(4-methylphenyl)sulfonyl-4a,6,7,8-tetrahydro-4H-chromene
SMILESCc1ccc(S(=O)(=O)C2=C(c3ccc(F)cc3)O[C@@]3(C)CCCC(C)(C)[C@@H]3C2)cc1
InChIInChI=1S/C25H29FO3S/c1-17-6-12-20(13-7-17)30(27,28)21-16-22-24(2,3)14-5-15-25(22,4)29-23(21)18-8-10-19(26)11-9-18/h6-13,22H,5,14-16H2,1-4H3/t22-,25-/m0/s1
InChIKeyGEWFWKOLDXBBKY-DHLKQENFSA-N
XLogP6.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.57
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4aS,8aS)-5,5,8a-trimethyl-3-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-chromene
CID 132543924
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
(2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine
CID 25498073
1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 158182934
1-methyl-4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]benzene;1-methyl-4-[4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]phenyl]benzene;1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]benzene;1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]benzene
CID 161103806
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
(2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane
CID 95078895
4-[4-(4-fluorophenyl)sulfonyl-2-[4-(furan-2-yl)phenyl]-2-methyl-3H-furan-5-yl]-N'-hydroxybenzenecarboximidamide
CID 118717341
4-[2-ethyl-4-(4-fluorophenyl)sulfonyl-2-(2-methoxyphenyl)-3H-furan-5-yl]-N'-hydroxybenzenecarboximidamide
CID 118717278
2-fluoro-6-(4-methylphenyl)sulfonylnaphthalene
CID 11324042

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-2-(4-fluorophenyl)-5,5,8a-trimethyl-3-(4-methylphenyl)sulfonyl-4a,6,7,8-tetrahydro-4H-chromene?
The IUPAC name of (4aS,8aS)-2-(4-fluorophenyl)-5,5,8a-trimethyl-3-(4-methylphenyl)sulfonyl-4a,6,7,8-tetrahydro-4H-chromene (CID 132543922) is (4aS,8aS)-2-(4-fluorophenyl)-5,5,8a-trimethyl-3-(4-methylphenyl)sulfonyl-4a,6,7,8-tetrahydro-4H-chromene.
What is the SMILES notation for (4aS,8aS)-2-(4-fluorophenyl)-5,5,8a-trimethyl-3-(4-methylphenyl)sulfonyl-4a,6,7,8-tetrahydro-4H-chromene?
The canonical SMILES for (4aS,8aS)-2-(4-fluorophenyl)-5,5,8a-trimethyl-3-(4-methylphenyl)sulfonyl-4a,6,7,8-tetrahydro-4H-chromene is Cc1ccc(S(=O)(=O)C2=C(c3ccc(F)cc3)O[C@@]3(C)CCCC(C)(C)[C@@H]3C2)cc1.
What is the InChIKey of (4aS,8aS)-2-(4-fluorophenyl)-5,5,8a-trimethyl-3-(4-methylphenyl)sulfonyl-4a,6,7,8-tetrahydro-4H-chromene?
The InChIKey is GEWFWKOLDXBBKY-DHLKQENFSA-N. The full InChI is InChI=1S/C25H29FO3S/c1-17-6-12-20(13-7-17)30(27,28)21-16-22-24(2,3)14-5-15-25(22,4)29-23(21)18-8-10-19(26)11-9-18/h6-13,22H,5,14-16H2,1-4H3/t22-,25-/m0/s1.
What are the key properties of (4aS,8aS)-2-(4-fluorophenyl)-5,5,8a-trimethyl-3-(4-methylphenyl)sulfonyl-4a,6,7,8-tetrahydro-4H-chromene?
(4aS,8aS)-2-(4-fluorophenyl)-5,5,8a-trimethyl-3-(4-methylphenyl)sulfonyl-4a,6,7,8-tetrahydro-4H-chromene has a molecular weight of 428.57 g/mol, XLogP of 6.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-2-(4-fluorophenyl)-5,5,8a-trimethyl-3-(4-methylphenyl)sulfonyl-4a,6,7,8-tetrahydro-4H-chromene is sourced from PubChem (CID 132543922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).