8-(benzenesulfonyl)-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-2,10-dione

C22H24O5S — CID 16742334

IUPAC8-(benzenesulfonyl)-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-2,10-dione
SMILESCC1CCCC(S(=O)(=O)c2ccccc2)CC(=O)Cc2ccccc2C(=O)O1
InChIInChI=1S/C22H24O5S/c1-16-8-7-12-20(28(25,26)19-10-3-2-4-11-19)15-18(23)14-17-9-5-6-13-21(17)22(24)27-16/h2-6,9-11,13,16,20H,7-8,12,14-15H2,1H3
InChIKeyBRGVIDDCUURDTO-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.76
Rot. Bonds2

About 8-(benzenesulfonyl)-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-2,10-dione

8-(benzenesulfonyl)-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-2,10-dione (PubChem CID 16742334) has the molecular formula C22H24O5S and a molecular weight of 400.50 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-2,10-dione.

Molecular Properties

Compound Name8-(benzenesulfonyl)-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-2,10-dione
PubChem CID16742334
Molecular FormulaC22H24O5S
Molecular Weight400.50 g/mol
Exact Mass400.13
IUPAC Name8-(benzenesulfonyl)-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-2,10-dione
SMILESCC1CCCC(S(=O)(=O)c2ccccc2)CC(=O)Cc2ccccc2C(=O)O1
InChIInChI=1S/C22H24O5S/c1-16-8-7-12-20(28(25,26)19-10-3-2-4-11-19)15-18(23)14-17-9-5-6-13-21(17)22(24)27-16/h2-6,9-11,13,16,20H,7-8,12,14-15H2,1H3
InChIKeyBRGVIDDCUURDTO-UHFFFAOYSA-N
XLogP3.76
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-2,10-dione?
The IUPAC name of 8-(benzenesulfonyl)-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-2,10-dione (CID 16742334) is 8-(benzenesulfonyl)-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-2,10-dione.
What is the SMILES notation for 8-(benzenesulfonyl)-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-2,10-dione?
The canonical SMILES for 8-(benzenesulfonyl)-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-2,10-dione is CC1CCCC(S(=O)(=O)c2ccccc2)CC(=O)Cc2ccccc2C(=O)O1.
What is the InChIKey of 8-(benzenesulfonyl)-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-2,10-dione?
The InChIKey is BRGVIDDCUURDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O5S/c1-16-8-7-12-20(28(25,26)19-10-3-2-4-11-19)15-18(23)14-17-9-5-6-13-21(17)22(24)27-16/h2-6,9-11,13,16,20H,7-8,12,14-15H2,1H3.
What are the key properties of 8-(benzenesulfonyl)-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-2,10-dione?
8-(benzenesulfonyl)-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-2,10-dione has a molecular weight of 400.50 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-2,10-dione is sourced from PubChem (CID 16742334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).