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

C22H20O4S — CID 11014395

IUPAC8-(benzenesulfonyl)-4-hydroxy-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one
SMILESO=C1CC2=C(S(=O)(=O)c3ccccc3)CCCC(O)C2=C1c1ccccc1
InChIInChI=1S/C22H20O4S/c23-18-12-7-13-20(27(25,26)16-10-5-2-6-11-16)17-14-19(24)21(22(17)18)15-8-3-1-4-9-15/h1-6,8-11,18,23H,7,12-14H2
InChIKeyZWSUWDMMXAXEKL-UHFFFAOYSA-N
MW380.46 g/mol
LogP3.69
Rot. Bonds3

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

8-(benzenesulfonyl)-4-hydroxy-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one (PubChem CID 11014395) has the molecular formula C22H20O4S and a molecular weight of 380.46 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-4-hydroxy-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one.

Molecular Properties

Compound Name8-(benzenesulfonyl)-4-hydroxy-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one
PubChem CID11014395
Molecular FormulaC22H20O4S
Molecular Weight380.46 g/mol
Exact Mass380.11
IUPAC Name8-(benzenesulfonyl)-4-hydroxy-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one
SMILESO=C1CC2=C(S(=O)(=O)c3ccccc3)CCCC(O)C2=C1c1ccccc1
InChIInChI=1S/C22H20O4S/c23-18-12-7-13-20(27(25,26)16-10-5-2-6-11-16)17-14-19(24)21(22(17)18)15-8-3-1-4-9-15/h1-6,8-11,18,23H,7,12-14H2
InChIKeyZWSUWDMMXAXEKL-UHFFFAOYSA-N
XLogP3.69
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 13435927
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CID 16724898
2-[2-[2-(Benzenesulfonyl)-3-oxo-4-phenylbutyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
CID 19835989
4-(benzenesulfonylmethyl)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 20340880
2-(1,2-Dihydroxyethyl)-1,1-dioxo-3-phenylthiochromen-4-one
CID 58130351
2-(benzenesulfonyl)-2-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-1-phenylethanone
CID 68185537
1-(2-Butylsulfonylphenyl)-2-hydroxy-2-phenylethanone
CID 68315310
(1S,7aS)-4-(benzenesulfonylmethyl)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 70619749
(1R)-4-(benzenesulfonylmethyl)-1-hydroxy-2-methyl-1,2,3,6,7,7a-hexahydroinden-5-one
CID 70619751
(2R)-2-(benzenesulfonyl)-2-[(4S)-4-(1-hydroxybutyl)cyclopent-2-en-1-yl]-1-phenylethanone
CID 91330921
2-Hydroxy-2-phenyl-1-(2-propan-2-ylsulfonylphenyl)ethanone
CID 117775517
(Z)-4-hydroxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enal
CID 142240583

Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-4-hydroxy-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one?
The IUPAC name of 8-(benzenesulfonyl)-4-hydroxy-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one (CID 11014395) is 8-(benzenesulfonyl)-4-hydroxy-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one.
What is the SMILES notation for 8-(benzenesulfonyl)-4-hydroxy-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one?
The canonical SMILES for 8-(benzenesulfonyl)-4-hydroxy-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one is O=C1CC2=C(S(=O)(=O)c3ccccc3)CCCC(O)C2=C1c1ccccc1.
What is the InChIKey of 8-(benzenesulfonyl)-4-hydroxy-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one?
The InChIKey is ZWSUWDMMXAXEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O4S/c23-18-12-7-13-20(27(25,26)16-10-5-2-6-11-16)17-14-19(24)21(22(17)18)15-8-3-1-4-9-15/h1-6,8-11,18,23H,7,12-14H2.
What are the key properties of 8-(benzenesulfonyl)-4-hydroxy-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one?
8-(benzenesulfonyl)-4-hydroxy-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one has a molecular weight of 380.46 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-4-hydroxy-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one is sourced from PubChem (CID 11014395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).