(2S)-2-[2,2-bis(benzenesulfonyl)ethyl]-2-fluoro-3,4-dihydronaphthalen-1-one

C24H21FO5S2 — CID 134962241

IUPAC(2S)-2-[2,2-bis(benzenesulfonyl)ethyl]-2-fluoro-3,4-dihydronaphthalen-1-one
SMILESO=C1c2ccccc2CC[C@]1(F)CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H21FO5S2/c25-24(16-15-18-9-7-8-14-21(18)23(24)26)17-22(31(27,28)19-10-3-1-4-11-19)32(29,30)20-12-5-2-6-13-20/h1-14,22H,15-17H2/t24-/m0/s1
InChIKeyFOMWBPDTLXFYGQ-DEOSSOPVSA-N
MW472.56 g/mol
LogP4.19
Rot. Bonds6

About (2S)-2-[2,2-bis(benzenesulfonyl)ethyl]-2-fluoro-3,4-dihydronaphthalen-1-one

(2S)-2-[2,2-bis(benzenesulfonyl)ethyl]-2-fluoro-3,4-dihydronaphthalen-1-one (PubChem CID 134962241) has the molecular formula C24H21FO5S2 and a molecular weight of 472.56 g/mol. Its IUPAC name is (2S)-2-[2,2-bis(benzenesulfonyl)ethyl]-2-fluoro-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2S)-2-[2,2-bis(benzenesulfonyl)ethyl]-2-fluoro-3,4-dihydronaphthalen-1-one
PubChem CID134962241
Molecular FormulaC24H21FO5S2
Molecular Weight472.56 g/mol
Exact Mass472.08
IUPAC Name(2S)-2-[2,2-bis(benzenesulfonyl)ethyl]-2-fluoro-3,4-dihydronaphthalen-1-one
SMILESO=C1c2ccccc2CC[C@]1(F)CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H21FO5S2/c25-24(16-15-18-9-7-8-14-21(18)23(24)26)17-22(31(27,28)19-10-3-1-4-11-19)32(29,30)20-12-5-2-6-13-20/h1-14,22H,15-17H2/t24-/m0/s1
InChIKeyFOMWBPDTLXFYGQ-DEOSSOPVSA-N
XLogP4.19
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzyl-2-fluoro-3,4-dihydronaphthalen-1-one
CID 10777325
(2S)-2-ethyl-2-fluoro-3,4-dihydronaphthalen-1-one
CID 10774110
2-fluoro-2-(2-methylpropyl)-3H-inden-1-one
CID 59717541
(2S)-2-[(4-chlorophenyl)methyl]-2-fluoro-3,4-dihydronaphthalen-1-one
CID 135054407
2-(hydroxymethyl)-2-methyl-3,4-dihydronaphthalen-1-one
CID 11344499
(2R)-2-bromo-2-[(S)-bromo(phenyl)methyl]-3,4-dihydronaphthalen-1-one
CID 6995220
2-fluoro-1-oxo-N-phenyl-3,4-dihydronaphthalene-2-carboxamide
CID 154665120
(2S,3'S)-3'-(4-fluorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
CID 6933122
(2R)-2-hydroxy-2-prop-2-enyl-3,4-dihydronaphthalen-1-one
CID 100988945
2-(carboxymethyl)-1-oxo-3,4-dihydronaphthalene-2-carboxylic acid
CID 10634266
(2S)-2-methyl-2-prop-2-enyl-3,4-dihydronaphthalen-1-one
CID 45096682
(2R)-2-hydroxy-2-methyl-3,4-dihydronaphthalen-1-one
CID 14120941

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,2-bis(benzenesulfonyl)ethyl]-2-fluoro-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2S)-2-[2,2-bis(benzenesulfonyl)ethyl]-2-fluoro-3,4-dihydronaphthalen-1-one (CID 134962241) is (2S)-2-[2,2-bis(benzenesulfonyl)ethyl]-2-fluoro-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2S)-2-[2,2-bis(benzenesulfonyl)ethyl]-2-fluoro-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2S)-2-[2,2-bis(benzenesulfonyl)ethyl]-2-fluoro-3,4-dihydronaphthalen-1-one is O=C1c2ccccc2CC[C@]1(F)CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[2,2-bis(benzenesulfonyl)ethyl]-2-fluoro-3,4-dihydronaphthalen-1-one?
The InChIKey is FOMWBPDTLXFYGQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H21FO5S2/c25-24(16-15-18-9-7-8-14-21(18)23(24)26)17-22(31(27,28)19-10-3-1-4-11-19)32(29,30)20-12-5-2-6-13-20/h1-14,22H,15-17H2/t24-/m0/s1.
What are the key properties of (2S)-2-[2,2-bis(benzenesulfonyl)ethyl]-2-fluoro-3,4-dihydronaphthalen-1-one?
(2S)-2-[2,2-bis(benzenesulfonyl)ethyl]-2-fluoro-3,4-dihydronaphthalen-1-one has a molecular weight of 472.56 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2,2-bis(benzenesulfonyl)ethyl]-2-fluoro-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 134962241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).