(1R,3S,4S)-4-(4-fluorophenyl)-1-methyl-3-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydrophenanthren-9-ol

C28H25FO3S — CID 139095468

IUPAC(1R,3S,4S)-4-(4-fluorophenyl)-1-methyl-3-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydrophenanthren-9-ol
SMILESCc1ccc(S(=O)(=O)[C@H]2C[C@@H](C)c3cc(O)c4ccccc4c3[C@@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C28H25FO3S/c1-17-7-13-21(14-8-17)33(31,32)26-15-18(2)24-16-25(30)22-5-3-4-6-23(22)28(24)27(26)19-9-11-20(29)12-10-19/h3-14,16,18,26-27,30H,15H2,1-2H3/t18-,26+,27-/m1/s1
InChIKeyZOLHWVRSOZVMBL-BLIZRMSTSA-N
MW460.57 g/mol
LogP6.47
Rot. Bonds3

About (1R,3S,4S)-4-(4-fluorophenyl)-1-methyl-3-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydrophenanthren-9-ol

(1R,3S,4S)-4-(4-fluorophenyl)-1-methyl-3-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydrophenanthren-9-ol (PubChem CID 139095468) has the molecular formula C28H25FO3S and a molecular weight of 460.57 g/mol. Its IUPAC name is (1R,3S,4S)-4-(4-fluorophenyl)-1-methyl-3-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydrophenanthren-9-ol.

Molecular Properties

Compound Name(1R,3S,4S)-4-(4-fluorophenyl)-1-methyl-3-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydrophenanthren-9-ol
PubChem CID139095468
Molecular FormulaC28H25FO3S
Molecular Weight460.57 g/mol
Exact Mass460.15
IUPAC Name(1R,3S,4S)-4-(4-fluorophenyl)-1-methyl-3-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydrophenanthren-9-ol
SMILESCc1ccc(S(=O)(=O)[C@H]2C[C@@H](C)c3cc(O)c4ccccc4c3[C@@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C28H25FO3S/c1-17-7-13-21(14-8-17)33(31,32)26-15-18(2)24-16-25(30)22-5-3-4-6-23(22)28(24)27(26)19-9-11-20(29)12-10-19/h3-14,16,18,26-27,30H,15H2,1-2H3/t18-,26+,27-/m1/s1
InChIKeyZOLHWVRSOZVMBL-BLIZRMSTSA-N
XLogP6.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-4-(4-fluorophenyl)-1-methyl-3-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydrophenanthren-9-ol?
The IUPAC name of (1R,3S,4S)-4-(4-fluorophenyl)-1-methyl-3-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydrophenanthren-9-ol (CID 139095468) is (1R,3S,4S)-4-(4-fluorophenyl)-1-methyl-3-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydrophenanthren-9-ol.
What is the SMILES notation for (1R,3S,4S)-4-(4-fluorophenyl)-1-methyl-3-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydrophenanthren-9-ol?
The canonical SMILES for (1R,3S,4S)-4-(4-fluorophenyl)-1-methyl-3-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydrophenanthren-9-ol is Cc1ccc(S(=O)(=O)[C@H]2C[C@@H](C)c3cc(O)c4ccccc4c3[C@@H]2c2ccc(F)cc2)cc1.
What is the InChIKey of (1R,3S,4S)-4-(4-fluorophenyl)-1-methyl-3-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydrophenanthren-9-ol?
The InChIKey is ZOLHWVRSOZVMBL-BLIZRMSTSA-N. The full InChI is InChI=1S/C28H25FO3S/c1-17-7-13-21(14-8-17)33(31,32)26-15-18(2)24-16-25(30)22-5-3-4-6-23(22)28(24)27(26)19-9-11-20(29)12-10-19/h3-14,16,18,26-27,30H,15H2,1-2H3/t18-,26+,27-/m1/s1.
What are the key properties of (1R,3S,4S)-4-(4-fluorophenyl)-1-methyl-3-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydrophenanthren-9-ol?
(1R,3S,4S)-4-(4-fluorophenyl)-1-methyl-3-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydrophenanthren-9-ol has a molecular weight of 460.57 g/mol, XLogP of 6.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-4-(4-fluorophenyl)-1-methyl-3-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydrophenanthren-9-ol is sourced from PubChem (CID 139095468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).