(3aS,6aS)-2,5-bis[(4-chlorophenyl)sulfonyl]-3a-ethyl-6a-methyl-1,4-dihydropentalene

C23H22Cl2O4S2 — CID 1215023

IUPAC(3aS,6aS)-2,5-bis[(4-chlorophenyl)sulfonyl]-3a-ethyl-6a-methyl-1,4-dihydropentalene
SMILESCC[C@]12C=C(S(=O)(=O)c3ccc(Cl)cc3)C[C@@]1(C)C=C(S(=O)(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C23H22Cl2O4S2/c1-3-23-14-20(30(26,27)18-8-4-16(24)5-9-18)12-22(23,2)13-21(15-23)31(28,29)19-10-6-17(25)7-11-19/h4-12,15H,3,13-14H2,1-2H3/t22-,23+/m1/s1
InChIKeyAXTXIPRBTGJAPU-PKTZIBPZSA-N
MW497.47 g/mol
LogP6.22
Rot. Bonds5

About (3aS,6aS)-2,5-bis[(4-chlorophenyl)sulfonyl]-3a-ethyl-6a-methyl-1,4-dihydropentalene

(3aS,6aS)-2,5-bis[(4-chlorophenyl)sulfonyl]-3a-ethyl-6a-methyl-1,4-dihydropentalene (PubChem CID 1215023) has the molecular formula C23H22Cl2O4S2 and a molecular weight of 497.47 g/mol. Its IUPAC name is (3aS,6aS)-2,5-bis[(4-chlorophenyl)sulfonyl]-3a-ethyl-6a-methyl-1,4-dihydropentalene.

Molecular Properties

Compound Name(3aS,6aS)-2,5-bis[(4-chlorophenyl)sulfonyl]-3a-ethyl-6a-methyl-1,4-dihydropentalene
PubChem CID1215023
Molecular FormulaC23H22Cl2O4S2
Molecular Weight497.47 g/mol
Exact Mass496.03
IUPAC Name(3aS,6aS)-2,5-bis[(4-chlorophenyl)sulfonyl]-3a-ethyl-6a-methyl-1,4-dihydropentalene
SMILESCC[C@]12C=C(S(=O)(=O)c3ccc(Cl)cc3)C[C@@]1(C)C=C(S(=O)(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C23H22Cl2O4S2/c1-3-23-14-20(30(26,27)18-8-4-16(24)5-9-18)12-22(23,2)13-21(15-23)31(28,29)19-10-6-17(25)7-11-19/h4-12,15H,3,13-14H2,1-2H3/t22-,23+/m1/s1
InChIKeyAXTXIPRBTGJAPU-PKTZIBPZSA-N
XLogP6.22
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.47
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2,5-bis[(4-chlorophenyl)sulfonyl]-3a-ethyl-6a-methyl-1,4-dihydropentalene?
The IUPAC name of (3aS,6aS)-2,5-bis[(4-chlorophenyl)sulfonyl]-3a-ethyl-6a-methyl-1,4-dihydropentalene (CID 1215023) is (3aS,6aS)-2,5-bis[(4-chlorophenyl)sulfonyl]-3a-ethyl-6a-methyl-1,4-dihydropentalene.
What is the SMILES notation for (3aS,6aS)-2,5-bis[(4-chlorophenyl)sulfonyl]-3a-ethyl-6a-methyl-1,4-dihydropentalene?
The canonical SMILES for (3aS,6aS)-2,5-bis[(4-chlorophenyl)sulfonyl]-3a-ethyl-6a-methyl-1,4-dihydropentalene is CC[C@]12C=C(S(=O)(=O)c3ccc(Cl)cc3)C[C@@]1(C)C=C(S(=O)(=O)c1ccc(Cl)cc1)C2.
What is the InChIKey of (3aS,6aS)-2,5-bis[(4-chlorophenyl)sulfonyl]-3a-ethyl-6a-methyl-1,4-dihydropentalene?
The InChIKey is AXTXIPRBTGJAPU-PKTZIBPZSA-N. The full InChI is InChI=1S/C23H22Cl2O4S2/c1-3-23-14-20(30(26,27)18-8-4-16(24)5-9-18)12-22(23,2)13-21(15-23)31(28,29)19-10-6-17(25)7-11-19/h4-12,15H,3,13-14H2,1-2H3/t22-,23+/m1/s1.
What are the key properties of (3aS,6aS)-2,5-bis[(4-chlorophenyl)sulfonyl]-3a-ethyl-6a-methyl-1,4-dihydropentalene?
(3aS,6aS)-2,5-bis[(4-chlorophenyl)sulfonyl]-3a-ethyl-6a-methyl-1,4-dihydropentalene has a molecular weight of 497.47 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2,5-bis[(4-chlorophenyl)sulfonyl]-3a-ethyl-6a-methyl-1,4-dihydropentalene is sourced from PubChem (CID 1215023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).