8-(benzenesulfonyl)-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one

C22H20O3S — CID 12046703

IUPAC8-(benzenesulfonyl)-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one
SMILESO=C1CC2=C(S(=O)(=O)c3ccccc3)CCCCC2=C1c1ccccc1
InChIInChI=1S/C22H20O3S/c23-20-15-19-18(22(20)16-9-3-1-4-10-16)13-7-8-14-21(19)26(24,25)17-11-5-2-6-12-17/h1-6,9-12H,7-8,13-15H2
InChIKeyBXHIKTIMOMHJGL-UHFFFAOYSA-N
MW364.47 g/mol
LogP4.72
Rot. Bonds3

About 8-(benzenesulfonyl)-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one

8-(benzenesulfonyl)-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one (PubChem CID 12046703) has the molecular formula C22H20O3S and a molecular weight of 364.47 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one.

Molecular Properties

Compound Name8-(benzenesulfonyl)-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one
PubChem CID12046703
Molecular FormulaC22H20O3S
Molecular Weight364.47 g/mol
Exact Mass364.11
IUPAC Name8-(benzenesulfonyl)-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one
SMILESO=C1CC2=C(S(=O)(=O)c3ccccc3)CCCCC2=C1c1ccccc1
InChIInChI=1S/C22H20O3S/c23-20-15-19-18(22(20)16-9-3-1-4-10-16)13-7-8-14-21(19)26(24,25)17-11-5-2-6-12-17/h1-6,9-12H,7-8,13-15H2
InChIKeyBXHIKTIMOMHJGL-UHFFFAOYSA-N
XLogP4.72
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one?
The IUPAC name of 8-(benzenesulfonyl)-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one (CID 12046703) is 8-(benzenesulfonyl)-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one.
What is the SMILES notation for 8-(benzenesulfonyl)-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one?
The canonical SMILES for 8-(benzenesulfonyl)-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one is O=C1CC2=C(S(=O)(=O)c3ccccc3)CCCCC2=C1c1ccccc1.
What is the InChIKey of 8-(benzenesulfonyl)-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one?
The InChIKey is BXHIKTIMOMHJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O3S/c23-20-15-19-18(22(20)16-9-3-1-4-10-16)13-7-8-14-21(19)26(24,25)17-11-5-2-6-12-17/h1-6,9-12H,7-8,13-15H2.
What are the key properties of 8-(benzenesulfonyl)-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one?
8-(benzenesulfonyl)-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one has a molecular weight of 364.47 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one is sourced from PubChem (CID 12046703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).