4-[(1S)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-hydroxybutan-2-one

C20H21FO4S — CID 148832013

IUPAC4-[(1S)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-hydroxybutan-2-one
SMILESO=C(CO)CC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIInChI=1S/C20H21FO4S/c21-16-5-2-6-18(12-16)26(24,25)19-9-10-20-14(7-8-17(23)13-22)3-1-4-15(20)11-19/h2,5-6,9-12,14,22H,1,3-4,7-8,13H2/t14-/m0/s1
InChIKeyOTWBDNUXTDSRCX-AWEZNQCLSA-N
MW376.45 g/mol
LogP3.42
Rot. Bonds6

About 4-[(1S)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-hydroxybutan-2-one

4-[(1S)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-hydroxybutan-2-one (PubChem CID 148832013) has the molecular formula C20H21FO4S and a molecular weight of 376.45 g/mol. Its IUPAC name is 4-[(1S)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-hydroxybutan-2-one.

Molecular Properties

Compound Name4-[(1S)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-hydroxybutan-2-one
PubChem CID148832013
Molecular FormulaC20H21FO4S
Molecular Weight376.45 g/mol
Exact Mass376.11
IUPAC Name4-[(1S)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-hydroxybutan-2-one
SMILESO=C(CO)CC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIInChI=1S/C20H21FO4S/c21-16-5-2-6-18(12-16)26(24,25)19-9-10-20-14(7-8-17(23)13-22)3-1-4-15(20)11-19/h2,5-6,9-12,14,22H,1,3-4,7-8,13H2/t14-/m0/s1
InChIKeyOTWBDNUXTDSRCX-AWEZNQCLSA-N
XLogP3.42
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(1S)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-hydroxybutan-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

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-hydroxybutan-2-one?
The IUPAC name of 4-[(1S)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-hydroxybutan-2-one (CID 148832013) is 4-[(1S)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-hydroxybutan-2-one.
What is the SMILES notation for 4-[(1S)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-hydroxybutan-2-one?
The canonical SMILES for 4-[(1S)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-hydroxybutan-2-one is O=C(CO)CC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21.
What is the InChIKey of 4-[(1S)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-hydroxybutan-2-one?
The InChIKey is OTWBDNUXTDSRCX-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21FO4S/c21-16-5-2-6-18(12-16)26(24,25)19-9-10-20-14(7-8-17(23)13-22)3-1-4-15(20)11-19/h2,5-6,9-12,14,22H,1,3-4,7-8,13H2/t14-/m0/s1.
What are the key properties of 4-[(1S)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-hydroxybutan-2-one?
4-[(1S)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-hydroxybutan-2-one has a molecular weight of 376.45 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-hydroxybutan-2-one is sourced from PubChem (CID 148832013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).