5-(benzenesulfonylmethyl)-6-hydroxy-3,4-dihydro-2H-naphthalen-1-one

C17H16O4S — CID 22324758

IUPAC5-(benzenesulfonylmethyl)-6-hydroxy-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2c1ccc(O)c2CS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16O4S/c18-16-8-4-7-13-14(16)9-10-17(19)15(13)11-22(20,21)12-5-2-1-3-6-12/h1-3,5-6,9-10,19H,4,7-8,11H2
InChIKeyMTLAVYIHDMHKQV-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.89
Rot. Bonds3

About 5-(benzenesulfonylmethyl)-6-hydroxy-3,4-dihydro-2H-naphthalen-1-one

5-(benzenesulfonylmethyl)-6-hydroxy-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 22324758) has the molecular formula C17H16O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is 5-(benzenesulfonylmethyl)-6-hydroxy-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name5-(benzenesulfonylmethyl)-6-hydroxy-3,4-dihydro-2H-naphthalen-1-one
PubChem CID22324758
Molecular FormulaC17H16O4S
Molecular Weight316.38 g/mol
Exact Mass316.08
IUPAC Name5-(benzenesulfonylmethyl)-6-hydroxy-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2c1ccc(O)c2CS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16O4S/c18-16-8-4-7-13-14(16)9-10-17(19)15(13)11-22(20,21)12-5-2-1-3-6-12/h1-3,5-6,9-10,19H,4,7-8,11H2
InChIKeyMTLAVYIHDMHKQV-UHFFFAOYSA-N
XLogP2.89
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(benzenesulfonylmethyl)-6-hydroxy-3,4-dihydro-2H-naphthalen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-hydroxy-5-[(N-methylanilino)methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 22324866
2-[(2-hydroxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)methyl]isoindole-1,3-dione
CID 22324865
6-hydroxy-5-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 22324870
5-(benzenesulfonylmethyl)-6-(2-imidazol-1-yl-1-phenylethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 10206435
2-(benzenesulfonyl)-3-hydroxycyclohex-2-en-1-one
CID 171976153
3-[[4-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]benzoyl]amino]propanoic acid
CID 22324664
methyl 4-[(2-hydroxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)methyl-methylamino]benzoate
CID 20828930
4-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]-N-prop-2-enylbenzamide
CID 22324949
2-(benzenesulfonylmethyl)benzene-1,3-dicarboxylic acid
CID 174672020
5-oxo-7,8-dihydro-6H-naphthalene-1-carboxylic acid
CID 10397638
3,4,5,6-tetrahydro-2H-chrysen-1-one
CID 14148821
3-(benzenesulfonyl)-2-oxopropanoic acid
CID 91929914

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonylmethyl)-6-hydroxy-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 5-(benzenesulfonylmethyl)-6-hydroxy-3,4-dihydro-2H-naphthalen-1-one (CID 22324758) is 5-(benzenesulfonylmethyl)-6-hydroxy-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 5-(benzenesulfonylmethyl)-6-hydroxy-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 5-(benzenesulfonylmethyl)-6-hydroxy-3,4-dihydro-2H-naphthalen-1-one is O=C1CCCc2c1ccc(O)c2CS(=O)(=O)c1ccccc1.
What is the InChIKey of 5-(benzenesulfonylmethyl)-6-hydroxy-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is MTLAVYIHDMHKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4S/c18-16-8-4-7-13-14(16)9-10-17(19)15(13)11-22(20,21)12-5-2-1-3-6-12/h1-3,5-6,9-10,19H,4,7-8,11H2.
What are the key properties of 5-(benzenesulfonylmethyl)-6-hydroxy-3,4-dihydro-2H-naphthalen-1-one?
5-(benzenesulfonylmethyl)-6-hydroxy-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 316.38 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonylmethyl)-6-hydroxy-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 22324758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).