(1R,8S,9S,12S)-10-(4-methylphenyl)sulfonyl-11-phenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene

C25H20O3S — CID 11596473

IUPAC(1R,8S,9S,12S)-10-(4-methylphenyl)sulfonyl-11-phenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene
SMILESCc1ccc(S(=O)(=O)C2=C(c3ccccc3)[C@@H]3[C@H]2[C@@H]2O[C@H]3c3ccccc32)cc1
InChIInChI=1S/C25H20O3S/c1-15-11-13-17(14-12-15)29(26,27)25-20(16-7-3-2-4-8-16)21-22(25)24-19-10-6-5-9-18(19)23(21)28-24/h2-14,21-24H,1H3/t21-,22+,23+,24-/m1/s1
InChIKeyHRGBHZNDUYHNSG-NAVOZUGXSA-N
MW400.50 g/mol
LogP5.25
Rot. Bonds3

About (1R,8S,9S,12S)-10-(4-methylphenyl)sulfonyl-11-phenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene

(1R,8S,9S,12S)-10-(4-methylphenyl)sulfonyl-11-phenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene (PubChem CID 11596473) has the molecular formula C25H20O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is (1R,8S,9S,12S)-10-(4-methylphenyl)sulfonyl-11-phenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene.

Molecular Properties

Compound Name(1R,8S,9S,12S)-10-(4-methylphenyl)sulfonyl-11-phenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene
PubChem CID11596473
Molecular FormulaC25H20O3S
Molecular Weight400.50 g/mol
Exact Mass400.11
IUPAC Name(1R,8S,9S,12S)-10-(4-methylphenyl)sulfonyl-11-phenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene
SMILESCc1ccc(S(=O)(=O)C2=C(c3ccccc3)[C@@H]3[C@H]2[C@@H]2O[C@H]3c3ccccc32)cc1
InChIInChI=1S/C25H20O3S/c1-15-11-13-17(14-12-15)29(26,27)25-20(16-7-3-2-4-8-16)21-22(25)24-19-10-6-5-9-18(19)23(21)28-24/h2-14,21-24H,1H3/t21-,22+,23+,24-/m1/s1
InChIKeyHRGBHZNDUYHNSG-NAVOZUGXSA-N
XLogP5.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,8S,9S,12S)-10-(4-methylphenyl)sulfonyl-11-phenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,8S,9S,12S)-10-(4-methylphenyl)sulfonyl-11-phenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene?
The IUPAC name of (1R,8S,9S,12S)-10-(4-methylphenyl)sulfonyl-11-phenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene (CID 11596473) is (1R,8S,9S,12S)-10-(4-methylphenyl)sulfonyl-11-phenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene.
What is the SMILES notation for (1R,8S,9S,12S)-10-(4-methylphenyl)sulfonyl-11-phenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene?
The canonical SMILES for (1R,8S,9S,12S)-10-(4-methylphenyl)sulfonyl-11-phenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene is Cc1ccc(S(=O)(=O)C2=C(c3ccccc3)[C@@H]3[C@H]2[C@@H]2O[C@H]3c3ccccc32)cc1.
What is the InChIKey of (1R,8S,9S,12S)-10-(4-methylphenyl)sulfonyl-11-phenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene?
The InChIKey is HRGBHZNDUYHNSG-NAVOZUGXSA-N. The full InChI is InChI=1S/C25H20O3S/c1-15-11-13-17(14-12-15)29(26,27)25-20(16-7-3-2-4-8-16)21-22(25)24-19-10-6-5-9-18(19)23(21)28-24/h2-14,21-24H,1H3/t21-,22+,23+,24-/m1/s1.
What are the key properties of (1R,8S,9S,12S)-10-(4-methylphenyl)sulfonyl-11-phenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene?
(1R,8S,9S,12S)-10-(4-methylphenyl)sulfonyl-11-phenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene has a molecular weight of 400.50 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9S,12S)-10-(4-methylphenyl)sulfonyl-11-phenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene is sourced from PubChem (CID 11596473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).