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

C22H20O4S — CID 11079435

IUPAC8-(benzenesulfonyl)-7-hydroxy-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one
SMILESO=C1CC2=C(S(=O)(=O)c3ccccc3)C(O)CCCC2=C1c1ccccc1
InChIInChI=1S/C22H20O4S/c23-19-13-7-12-17-18(14-20(24)21(17)15-8-3-1-4-9-15)22(19)27(25,26)16-10-5-2-6-11-16/h1-6,8-11,19,23H,7,12-14H2
InChIKeyQTOLLNDCQUDAFR-UHFFFAOYSA-N
MW380.46 g/mol
LogP3.69
Rot. Bonds3

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

8-(benzenesulfonyl)-7-hydroxy-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one (PubChem CID 11079435) has the molecular formula C22H20O4S and a molecular weight of 380.46 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-7-hydroxy-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one.

Molecular Properties

Compound Name8-(benzenesulfonyl)-7-hydroxy-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one
PubChem CID11079435
Molecular FormulaC22H20O4S
Molecular Weight380.46 g/mol
Exact Mass380.11
IUPAC Name8-(benzenesulfonyl)-7-hydroxy-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one
SMILESO=C1CC2=C(S(=O)(=O)c3ccccc3)C(O)CCCC2=C1c1ccccc1
InChIInChI=1S/C22H20O4S/c23-19-13-7-12-17-18(14-20(24)21(17)15-8-3-1-4-9-15)22(19)27(25,26)16-10-5-2-6-11-16/h1-6,8-11,19,23H,7,12-14H2
InChIKeyQTOLLNDCQUDAFR-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

2-(Hydroxymethyl)-1,1-dioxo-3-phenylthiochromen-4-one
CID 58130369
(Z)-3-(2-fluoro-4-methylsulfonylphenyl)-2-(3-fluorophenyl)-4-hydroxypent-2-enal
CID 142097938
8-(benzenesulfonyl)-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one
CID 12046703
7-(Benzenesulfonyl)-6-hydroxy-1-phenylheptan-1-one
CID 13435927
5-(Benzenesulfonyl)-8-phenyl-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one
CID 16724898
2-(Benzenesulfonyl)-2-(3-hydroxypropyl)cycloundecan-1-one
CID 134930990
2-Butene-1,4-dione, 1-(4-methylphenyl)-2,3,4-triphenyl-
CID 91703614
4-butyl-5-[(E)-1-hydroxy-3-phenylprop-2-enyl]-2-(4-methylphenyl)sulfanylcyclopent-2-en-1-one
CID 15728527
2-[2-[2-(Benzenesulfonyl)-3-oxo-4-phenylbutyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
CID 19835989
4-Butyl-5-(1-hydroxy-3-phenylprop-2-enyl)-2-(4-methylphenyl)sulfanylcyclopent-2-en-1-one
CID 57087508
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

Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-7-hydroxy-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one?
The IUPAC name of 8-(benzenesulfonyl)-7-hydroxy-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one (CID 11079435) is 8-(benzenesulfonyl)-7-hydroxy-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one.
What is the SMILES notation for 8-(benzenesulfonyl)-7-hydroxy-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one?
The canonical SMILES for 8-(benzenesulfonyl)-7-hydroxy-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one is O=C1CC2=C(S(=O)(=O)c3ccccc3)C(O)CCCC2=C1c1ccccc1.
What is the InChIKey of 8-(benzenesulfonyl)-7-hydroxy-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one?
The InChIKey is QTOLLNDCQUDAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O4S/c23-19-13-7-12-17-18(14-20(24)21(17)15-8-3-1-4-9-15)22(19)27(25,26)16-10-5-2-6-11-16/h1-6,8-11,19,23H,7,12-14H2.
What are the key properties of 8-(benzenesulfonyl)-7-hydroxy-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one?
8-(benzenesulfonyl)-7-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)-7-hydroxy-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one is sourced from PubChem (CID 11079435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).