(1S,5S)-2,6-bis[(4-chlorophenyl)sulfonyl]bicyclo[3.3.1]nona-2,6-diene

C21H18Cl2O4S2 — CID 11102728

IUPAC(1S,5S)-2,6-bis[(4-chlorophenyl)sulfonyl]bicyclo[3.3.1]nona-2,6-diene
SMILESO=S(=O)(C1=CC[C@H]2C[C@@H]1CC=C2S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H18Cl2O4S2/c22-16-3-7-18(8-4-16)28(24,25)20-11-1-14-13-15(20)2-12-21(14)29(26,27)19-9-5-17(23)6-10-19/h3-12,14-15H,1-2,13H2/t14-,15-/m0/s1
InChIKeyYSQYUXWRMRTKNQ-GJZGRUSLSA-N
MW469.41 g/mol
LogP5.44
Rot. Bonds4

About (1S,5S)-2,6-bis[(4-chlorophenyl)sulfonyl]bicyclo[3.3.1]nona-2,6-diene

(1S,5S)-2,6-bis[(4-chlorophenyl)sulfonyl]bicyclo[3.3.1]nona-2,6-diene (PubChem CID 11102728) has the molecular formula C21H18Cl2O4S2 and a molecular weight of 469.41 g/mol. Its IUPAC name is (1S,5S)-2,6-bis[(4-chlorophenyl)sulfonyl]bicyclo[3.3.1]nona-2,6-diene.

Molecular Properties

Compound Name(1S,5S)-2,6-bis[(4-chlorophenyl)sulfonyl]bicyclo[3.3.1]nona-2,6-diene
PubChem CID11102728
Molecular FormulaC21H18Cl2O4S2
Molecular Weight469.41 g/mol
Exact Mass468.00
IUPAC Name(1S,5S)-2,6-bis[(4-chlorophenyl)sulfonyl]bicyclo[3.3.1]nona-2,6-diene
SMILESO=S(=O)(C1=CC[C@H]2C[C@@H]1CC=C2S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H18Cl2O4S2/c22-16-3-7-18(8-4-16)28(24,25)20-11-1-14-13-15(20)2-12-21(14)29(26,27)19-9-5-17(23)6-10-19/h3-12,14-15H,1-2,13H2/t14-,15-/m0/s1
InChIKeyYSQYUXWRMRTKNQ-GJZGRUSLSA-N
XLogP5.44
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.41
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 54603804

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-2,6-bis[(4-chlorophenyl)sulfonyl]bicyclo[3.3.1]nona-2,6-diene?
The IUPAC name of (1S,5S)-2,6-bis[(4-chlorophenyl)sulfonyl]bicyclo[3.3.1]nona-2,6-diene (CID 11102728) is (1S,5S)-2,6-bis[(4-chlorophenyl)sulfonyl]bicyclo[3.3.1]nona-2,6-diene.
What is the SMILES notation for (1S,5S)-2,6-bis[(4-chlorophenyl)sulfonyl]bicyclo[3.3.1]nona-2,6-diene?
The canonical SMILES for (1S,5S)-2,6-bis[(4-chlorophenyl)sulfonyl]bicyclo[3.3.1]nona-2,6-diene is O=S(=O)(C1=CC[C@H]2C[C@@H]1CC=C2S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (1S,5S)-2,6-bis[(4-chlorophenyl)sulfonyl]bicyclo[3.3.1]nona-2,6-diene?
The InChIKey is YSQYUXWRMRTKNQ-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H18Cl2O4S2/c22-16-3-7-18(8-4-16)28(24,25)20-11-1-14-13-15(20)2-12-21(14)29(26,27)19-9-5-17(23)6-10-19/h3-12,14-15H,1-2,13H2/t14-,15-/m0/s1.
What are the key properties of (1S,5S)-2,6-bis[(4-chlorophenyl)sulfonyl]bicyclo[3.3.1]nona-2,6-diene?
(1S,5S)-2,6-bis[(4-chlorophenyl)sulfonyl]bicyclo[3.3.1]nona-2,6-diene has a molecular weight of 469.41 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-2,6-bis[(4-chlorophenyl)sulfonyl]bicyclo[3.3.1]nona-2,6-diene is sourced from PubChem (CID 11102728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).