(3S)-3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-thiophen-2-ylpropan-1-one

C19H15FO3S2 — CID 1129019

IUPAC(3S)-3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-thiophen-2-ylpropan-1-one
SMILESO=C(C[C@@H](c1cccs1)S(=O)(=O)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C19H15FO3S2/c20-15-10-8-14(9-11-15)17(21)13-19(18-7-4-12-24-18)25(22,23)16-5-2-1-3-6-16/h1-12,19H,13H2/t19-/m0/s1
InChIKeyQWDFOVGGIOSCRM-IBGZPJMESA-N
MW374.46 g/mol
LogP4.68
Rot. Bonds6

About (3S)-3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-thiophen-2-ylpropan-1-one

(3S)-3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-thiophen-2-ylpropan-1-one (PubChem CID 1129019) has the molecular formula C19H15FO3S2 and a molecular weight of 374.46 g/mol. Its IUPAC name is (3S)-3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name(3S)-3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-thiophen-2-ylpropan-1-one
PubChem CID1129019
Molecular FormulaC19H15FO3S2
Molecular Weight374.46 g/mol
Exact Mass374.04
IUPAC Name(3S)-3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-thiophen-2-ylpropan-1-one
SMILESO=C(C[C@@H](c1cccs1)S(=O)(=O)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C19H15FO3S2/c20-15-10-8-14(9-11-15)17(21)13-19(18-7-4-12-24-18)25(22,23)16-5-2-1-3-6-16/h1-12,19H,13H2/t19-/m0/s1
InChIKeyQWDFOVGGIOSCRM-IBGZPJMESA-N
XLogP4.68
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]benzamide
CID 7279927
4-fluoro-N-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]benzamide
CID 22584082
[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]azanium
CID 9079080
3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 2885001
(3S)-3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 1187637
4-fluoro-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzamide
CID 7268526
(3R)-4,4-bis(benzenesulfonyl)-3-(4-fluorophenyl)-1-phenylbutan-1-one
CID 132524867
2-(benzenesulfonyl)-2-thiophen-2-ylethanamine;hydrochloride
CID 20982711
N'-[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(2-phenylethyl)oxamide
CID 27558175
N-[(2R)-2-(benzenesulfonyl)-2-thiophen-2-ylethyl]-3-methylbutanamide
CID 7268431
2,6-difluoro-N-[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]benzamide
CID 27545836
N'-[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(pyridin-4-ylmethyl)oxamide
CID 41184419

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-thiophen-2-ylpropan-1-one?
The IUPAC name of (3S)-3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-thiophen-2-ylpropan-1-one (CID 1129019) is (3S)-3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for (3S)-3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for (3S)-3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-thiophen-2-ylpropan-1-one is O=C(C[C@@H](c1cccs1)S(=O)(=O)c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of (3S)-3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-thiophen-2-ylpropan-1-one?
The InChIKey is QWDFOVGGIOSCRM-IBGZPJMESA-N. The full InChI is InChI=1S/C19H15FO3S2/c20-15-10-8-14(9-11-15)17(21)13-19(18-7-4-12-24-18)25(22,23)16-5-2-1-3-6-16/h1-12,19H,13H2/t19-/m0/s1.
What are the key properties of (3S)-3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-thiophen-2-ylpropan-1-one?
(3S)-3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-thiophen-2-ylpropan-1-one has a molecular weight of 374.46 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 1129019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).