1-(benzenesulfonyl)-3-(2-hydroxyethyl)-3,4-dihydro-1H-naphthalen-2-one

C18H18O4S — CID 13115504

IUPAC1-(benzenesulfonyl)-3-(2-hydroxyethyl)-3,4-dihydro-1H-naphthalen-2-one
SMILESO=C1C(CCO)Cc2ccccc2C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18O4S/c19-11-10-14-12-13-6-4-5-9-16(13)18(17(14)20)23(21,22)15-7-2-1-3-8-15/h1-9,14,18-19H,10-12H2
InChIKeyUTFDLNKKGVRBIM-UHFFFAOYSA-N
MW330.40 g/mol
LogP2.33
Rot. Bonds4

About 1-(benzenesulfonyl)-3-(2-hydroxyethyl)-3,4-dihydro-1H-naphthalen-2-one

1-(benzenesulfonyl)-3-(2-hydroxyethyl)-3,4-dihydro-1H-naphthalen-2-one (PubChem CID 13115504) has the molecular formula C18H18O4S and a molecular weight of 330.40 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(2-hydroxyethyl)-3,4-dihydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-(2-hydroxyethyl)-3,4-dihydro-1H-naphthalen-2-one
PubChem CID13115504
Molecular FormulaC18H18O4S
Molecular Weight330.40 g/mol
Exact Mass330.09
IUPAC Name1-(benzenesulfonyl)-3-(2-hydroxyethyl)-3,4-dihydro-1H-naphthalen-2-one
SMILESO=C1C(CCO)Cc2ccccc2C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18O4S/c19-11-10-14-12-13-6-4-5-9-16(13)18(17(14)20)23(21,22)15-7-2-1-3-8-15/h1-9,14,18-19H,10-12H2
InChIKeyUTFDLNKKGVRBIM-UHFFFAOYSA-N
XLogP2.33
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(benzenesulfonyl)-3-(2-hydroxyethyl)-3,4-dihydro-1H-naphthalen-2-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

(2R)-3-(4-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 44390519
(2R)-3-[4-(2-phenylethyl)phenyl]sulfonyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 44390542
(R)-3-(Biphenyl-4-sulfonyl)-1,2,3,4-tetrahydro-naphthalene-2-carboxylic acid
CID 44390575
(3S)-4-hydroxy-3-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butan-1-one
CID 58291953
4-[(1S)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-hydroxybutan-2-one
CID 148832013
(2S,3R,5R,6S)-3-ethyl-5-hydroxy-2-(4-methylphenyl)sulfonyl-6-phenylcyclohexan-1-one
CID 49765165
(3aR,9S,9aS)-9-(benzenesulfonyl)-3,3a,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-4-one
CID 101239030
(3R,3aS,9R,9aR)-9-(benzenesulfonyl)-3-methyl-3,3a,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-4-one
CID 101239038
diethyl (1S,2R,3R)-1-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate
CID 10693941
methyl 2-(benzenesulfonyl)-4-ethenyl-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 24991934
6-[2-(benzenesulfonyl)-1-hydroxypropyl]-2-methyl-8-oxo-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-1-carboxylic acid
CID 57098281
Methyl 7-(benzenesulfonylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 58055269

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-(2-hydroxyethyl)-3,4-dihydro-1H-naphthalen-2-one?
The IUPAC name of 1-(benzenesulfonyl)-3-(2-hydroxyethyl)-3,4-dihydro-1H-naphthalen-2-one (CID 13115504) is 1-(benzenesulfonyl)-3-(2-hydroxyethyl)-3,4-dihydro-1H-naphthalen-2-one.
What is the SMILES notation for 1-(benzenesulfonyl)-3-(2-hydroxyethyl)-3,4-dihydro-1H-naphthalen-2-one?
The canonical SMILES for 1-(benzenesulfonyl)-3-(2-hydroxyethyl)-3,4-dihydro-1H-naphthalen-2-one is O=C1C(CCO)Cc2ccccc2C1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-3-(2-hydroxyethyl)-3,4-dihydro-1H-naphthalen-2-one?
The InChIKey is UTFDLNKKGVRBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4S/c19-11-10-14-12-13-6-4-5-9-16(13)18(17(14)20)23(21,22)15-7-2-1-3-8-15/h1-9,14,18-19H,10-12H2.
What are the key properties of 1-(benzenesulfonyl)-3-(2-hydroxyethyl)-3,4-dihydro-1H-naphthalen-2-one?
1-(benzenesulfonyl)-3-(2-hydroxyethyl)-3,4-dihydro-1H-naphthalen-2-one has a molecular weight of 330.40 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-(2-hydroxyethyl)-3,4-dihydro-1H-naphthalen-2-one is sourced from PubChem (CID 13115504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).