2,5-bis(benzenesulfonyl)-1,3a,4,6a-tetrahydropentalene

C20H18O4S2 — CID 22298015

IUPAC2,5-bis(benzenesulfonyl)-1,3a,4,6a-tetrahydropentalene
SMILESO=S(=O)(C1=CC2CC(S(=O)(=O)c3ccccc3)=CC2C1)c1ccccc1
InChIInChI=1S/C20H18O4S2/c21-25(22,17-7-3-1-4-8-17)19-11-15-13-20(14-16(15)12-19)26(23,24)18-9-5-2-6-10-18/h1-11,14-16H,12-13H2
InChIKeyVKTJWUJBUSJVHI-UHFFFAOYSA-N
MW386.49 g/mol
LogP3.74
Rot. Bonds4

About 2,5-bis(benzenesulfonyl)-1,3a,4,6a-tetrahydropentalene

2,5-bis(benzenesulfonyl)-1,3a,4,6a-tetrahydropentalene (PubChem CID 22298015) has the molecular formula C20H18O4S2 and a molecular weight of 386.49 g/mol. Its IUPAC name is 2,5-bis(benzenesulfonyl)-1,3a,4,6a-tetrahydropentalene.

Molecular Properties

Compound Name2,5-bis(benzenesulfonyl)-1,3a,4,6a-tetrahydropentalene
PubChem CID22298015
Molecular FormulaC20H18O4S2
Molecular Weight386.49 g/mol
Exact Mass386.06
IUPAC Name2,5-bis(benzenesulfonyl)-1,3a,4,6a-tetrahydropentalene
SMILESO=S(=O)(C1=CC2CC(S(=O)(=O)c3ccccc3)=CC2C1)c1ccccc1
InChIInChI=1S/C20H18O4S2/c21-25(22,17-7-3-1-4-8-17)19-11-15-13-20(14-16(15)12-19)26(23,24)18-9-5-2-6-10-18/h1-11,14-16H,12-13H2
InChIKeyVKTJWUJBUSJVHI-UHFFFAOYSA-N
XLogP3.74
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,5-bis(benzenesulfonyl)-1,3a,4,6a-tetrahydropentalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(benzenesulfonyl)cyclohepta-1,3,5-triene
CID 15499467
cyclopenten-1-ylsulfonylbenzene
CID 580522
3-(benzenesulfonyl)cyclopent-2-en-1-one
CID 12553274
1,2-bis(benzenesulfonyl)benzene
CID 19980733
benzenesulfonylbenzene;formonitrile
CID 174749173
1,3,5-tris(benzenesulfonyl)benzene
CID 11027467
(5-tert-butylcyclohexen-1-yl)sulfonylbenzene
CID 10826479
methyl 3-(benzenesulfonyl)cyclopent-3-ene-1-carboxylate
CID 14108399
8-(benzenesulfonyl)-2,3,4,6,7,9a-hexahydro-1H-quinolizine
CID 102203625
benzenesulfonylbenzene;oxalic acid
CID 67897674
benzenesulfonylbenzene;ethane;methanol
CID 123145310
2-[5-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]acetic acid
CID 10891180

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(benzenesulfonyl)-1,3a,4,6a-tetrahydropentalene?
The IUPAC name of 2,5-bis(benzenesulfonyl)-1,3a,4,6a-tetrahydropentalene (CID 22298015) is 2,5-bis(benzenesulfonyl)-1,3a,4,6a-tetrahydropentalene.
What is the SMILES notation for 2,5-bis(benzenesulfonyl)-1,3a,4,6a-tetrahydropentalene?
The canonical SMILES for 2,5-bis(benzenesulfonyl)-1,3a,4,6a-tetrahydropentalene is O=S(=O)(C1=CC2CC(S(=O)(=O)c3ccccc3)=CC2C1)c1ccccc1.
What is the InChIKey of 2,5-bis(benzenesulfonyl)-1,3a,4,6a-tetrahydropentalene?
The InChIKey is VKTJWUJBUSJVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4S2/c21-25(22,17-7-3-1-4-8-17)19-11-15-13-20(14-16(15)12-19)26(23,24)18-9-5-2-6-10-18/h1-11,14-16H,12-13H2.
What are the key properties of 2,5-bis(benzenesulfonyl)-1,3a,4,6a-tetrahydropentalene?
2,5-bis(benzenesulfonyl)-1,3a,4,6a-tetrahydropentalene has a molecular weight of 386.49 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(benzenesulfonyl)-1,3a,4,6a-tetrahydropentalene is sourced from PubChem (CID 22298015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).