(3aE)-4-(benzenesulfonyl)-3,5,6,7,8,9-hexahydrocyclopenta[8]annulen-2-one

C17H18O3S — CID 101210731

IUPAC(3aE)-4-(benzenesulfonyl)-3,5,6,7,8,9-hexahydrocyclopenta[8]annulen-2-one
SMILESO=C1C=C2CCCCC/C(S(=O)(=O)c3ccccc3)=C\2C1
InChIInChI=1S/C17H18O3S/c18-14-11-13-7-3-1-6-10-17(16(13)12-14)21(19,20)15-8-4-2-5-9-15/h2,4-5,8-9,11H,1,3,6-7,10,12H2/b17-16+
InChIKeyRIHYUEKCRYBALP-WUKNDPDISA-N
MW302.39 g/mol
LogP3.58
Rot. Bonds2

About (3aE)-4-(benzenesulfonyl)-3,5,6,7,8,9-hexahydrocyclopenta[8]annulen-2-one

(3aE)-4-(benzenesulfonyl)-3,5,6,7,8,9-hexahydrocyclopenta[8]annulen-2-one (PubChem CID 101210731) has the molecular formula C17H18O3S and a molecular weight of 302.39 g/mol. Its IUPAC name is (3aE)-4-(benzenesulfonyl)-3,5,6,7,8,9-hexahydrocyclopenta[8]annulen-2-one.

Molecular Properties

Compound Name(3aE)-4-(benzenesulfonyl)-3,5,6,7,8,9-hexahydrocyclopenta[8]annulen-2-one
PubChem CID101210731
Molecular FormulaC17H18O3S
Molecular Weight302.39 g/mol
Exact Mass302.10
IUPAC Name(3aE)-4-(benzenesulfonyl)-3,5,6,7,8,9-hexahydrocyclopenta[8]annulen-2-one
SMILESO=C1C=C2CCCCC/C(S(=O)(=O)c3ccccc3)=C\2C1
InChIInChI=1S/C17H18O3S/c18-14-11-13-7-3-1-6-10-17(16(13)12-14)21(19,20)15-8-4-2-5-9-15/h2,4-5,8-9,11H,1,3,6-7,10,12H2/b17-16+
InChIKeyRIHYUEKCRYBALP-WUKNDPDISA-N
XLogP3.58
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aE)-4-(benzenesulfonyl)-3,5,6,7,8,9-hexahydrocyclopenta[8]annulen-2-one with MolForge

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Related Compounds

2-(benzenesulfonyl)cyclohexen-1-ol
CID 175687193
3-(benzenesulfonyl)cyclopent-2-en-1-one
CID 12553274
[(E)-2-[2-(benzenesulfonyl)cyclohexen-1-yl]ethenyl]sulfonylbenzene
CID 10960076
2-[(7E)-2-(benzenesulfonyl)-7-benzylidenecyclohepten-1-yl]prop-2-en-1-ol
CID 11589005
7-(benzenesulfonyl)-1-methyl-3-phenyl-1,4,5,6-tetrahydroinden-2-one
CID 11639175
3-(2-chlorophenyl)cyclohept-2-en-1-one
CID 107382715
2-(benzenesulfonyl)-3-hydroxycyclohex-2-en-1-one
CID 171976153
cyclopenten-1-ylsulfonylbenzene
CID 580522
(1E)-1,3,3-tris(benzenesulfonyl)-8-methylidenecyclooctene
CID 15758915
benzenesulfonylbenzene;formonitrile
CID 174749173
1,3,5-tris(benzenesulfonyl)benzene
CID 11027467
1,2-bis(benzenesulfonyl)benzene
CID 19980733

Frequently Asked Questions

What is the IUPAC name of (3aE)-4-(benzenesulfonyl)-3,5,6,7,8,9-hexahydrocyclopenta[8]annulen-2-one?
The IUPAC name of (3aE)-4-(benzenesulfonyl)-3,5,6,7,8,9-hexahydrocyclopenta[8]annulen-2-one (CID 101210731) is (3aE)-4-(benzenesulfonyl)-3,5,6,7,8,9-hexahydrocyclopenta[8]annulen-2-one.
What is the SMILES notation for (3aE)-4-(benzenesulfonyl)-3,5,6,7,8,9-hexahydrocyclopenta[8]annulen-2-one?
The canonical SMILES for (3aE)-4-(benzenesulfonyl)-3,5,6,7,8,9-hexahydrocyclopenta[8]annulen-2-one is O=C1C=C2CCCCC/C(S(=O)(=O)c3ccccc3)=C\2C1.
What is the InChIKey of (3aE)-4-(benzenesulfonyl)-3,5,6,7,8,9-hexahydrocyclopenta[8]annulen-2-one?
The InChIKey is RIHYUEKCRYBALP-WUKNDPDISA-N. The full InChI is InChI=1S/C17H18O3S/c18-14-11-13-7-3-1-6-10-17(16(13)12-14)21(19,20)15-8-4-2-5-9-15/h2,4-5,8-9,11H,1,3,6-7,10,12H2/b17-16+.
What are the key properties of (3aE)-4-(benzenesulfonyl)-3,5,6,7,8,9-hexahydrocyclopenta[8]annulen-2-one?
(3aE)-4-(benzenesulfonyl)-3,5,6,7,8,9-hexahydrocyclopenta[8]annulen-2-one has a molecular weight of 302.39 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aE)-4-(benzenesulfonyl)-3,5,6,7,8,9-hexahydrocyclopenta[8]annulen-2-one is sourced from PubChem (CID 101210731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).