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

C23H22Cl2O4S2 — CID 56695634

IUPAC2,5-bis[(4-chlorophenyl)sulfonyl]-3a-ethyl-6a-methyl-1,4-dihydropentalene
SMILESCCC12C=C(S(=O)(=O)c3ccc(Cl)cc3)CC1(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
InChIKeyAXTXIPRBTGJAPU-UHFFFAOYSA-N
MW497.47 g/mol
LogP6.22
Rot. Bonds5

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

2,5-bis[(4-chlorophenyl)sulfonyl]-3a-ethyl-6a-methyl-1,4-dihydropentalene (PubChem CID 56695634) has the molecular formula C23H22Cl2O4S2 and a molecular weight of 497.47 g/mol. Its IUPAC name is 2,5-bis[(4-chlorophenyl)sulfonyl]-3a-ethyl-6a-methyl-1,4-dihydropentalene.

Molecular Properties

Compound Name2,5-bis[(4-chlorophenyl)sulfonyl]-3a-ethyl-6a-methyl-1,4-dihydropentalene
PubChem CID56695634
Molecular FormulaC23H22Cl2O4S2
Molecular Weight497.47 g/mol
Exact Mass496.03
IUPAC Name2,5-bis[(4-chlorophenyl)sulfonyl]-3a-ethyl-6a-methyl-1,4-dihydropentalene
SMILESCCC12C=C(S(=O)(=O)c3ccc(Cl)cc3)CC1(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
InChIKeyAXTXIPRBTGJAPU-UHFFFAOYSA-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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Related Compounds

(3aS,6aS)-2,5-bis[(4-chlorophenyl)sulfonyl]-3a-ethyl-6a-methyl-1,4-dihydropentalene
CID 1215023
1-methyl-4-(3,3,5,5-tetramethylcyclohexen-1-yl)sulfonylbenzene
CID 11289355
1-[2-(4-chlorophenyl)-4,4-dimethylcyclopenten-1-yl]-4-methylsulfonylbenzene
CID 10155469
potassium 4-(4-chlorophenyl)sulfonylphenolate
CID 23704030
triethylsilyl 4-chlorobenzenesulfonate
CID 87598403
4-[4-(4-chlorophenyl)sulfonylphenyl]phenol
CID 10450227
1,3-dichloro-2-(4-chlorophenyl)sulfonylbenzene
CID 101290802
4-chlorobenzenesulfonic acid;methylsulfanylmethane
CID 175442785
(2R)-2-(4-chlorophenyl)sulfonyl-4-methylpentanamide
CID 150685288
N-[2-(4-chlorophenyl)sulfonylpropyl]cyclohexanamine
CID 106512432
4-(4-chlorophenyl)sulfonyl-5-ethylsulfonyl-2-(4-methylphenyl)-1,3-oxazole
CID 167344308
N-[(4-chlorophenyl)-ethyl-oxo-λ6-sulfanylidene]sulfamoyl chloride
CID 125424620

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[(4-chlorophenyl)sulfonyl]-3a-ethyl-6a-methyl-1,4-dihydropentalene?
The IUPAC name of 2,5-bis[(4-chlorophenyl)sulfonyl]-3a-ethyl-6a-methyl-1,4-dihydropentalene (CID 56695634) is 2,5-bis[(4-chlorophenyl)sulfonyl]-3a-ethyl-6a-methyl-1,4-dihydropentalene.
What is the SMILES notation for 2,5-bis[(4-chlorophenyl)sulfonyl]-3a-ethyl-6a-methyl-1,4-dihydropentalene?
The canonical SMILES for 2,5-bis[(4-chlorophenyl)sulfonyl]-3a-ethyl-6a-methyl-1,4-dihydropentalene is CCC12C=C(S(=O)(=O)c3ccc(Cl)cc3)CC1(C)C=C(S(=O)(=O)c1ccc(Cl)cc1)C2.
What is the InChIKey of 2,5-bis[(4-chlorophenyl)sulfonyl]-3a-ethyl-6a-methyl-1,4-dihydropentalene?
The InChIKey is AXTXIPRBTGJAPU-UHFFFAOYSA-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.
What are the key properties of 2,5-bis[(4-chlorophenyl)sulfonyl]-3a-ethyl-6a-methyl-1,4-dihydropentalene?
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 2,5-bis[(4-chlorophenyl)sulfonyl]-3a-ethyl-6a-methyl-1,4-dihydropentalene is sourced from PubChem (CID 56695634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).