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

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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).