(2S)-2-[2,2-bis(benzenesulfonyl)ethyl]-2-fluoro-6-methoxy-3,4-dihydronaphthalen-1-one

C25H23FO6S2 — CID 134962252

IUPAC(2S)-2-[2,2-bis(benzenesulfonyl)ethyl]-2-fluoro-6-methoxy-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc2c(c1)CC[C@](F)(CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)C2=O
InChIInChI=1S/C25H23FO6S2/c1-32-19-12-13-22-18(16-19)14-15-25(26,24(22)27)17-23(33(28,29)20-8-4-2-5-9-20)34(30,31)21-10-6-3-7-11-21/h2-13,16,23H,14-15,17H2,1H3/t25-/m0/s1
InChIKeyHNZWQVMSIMHDPZ-VWLOTQADSA-N
MW502.59 g/mol
LogP4.20
Rot. Bonds7

About (2S)-2-[2,2-bis(benzenesulfonyl)ethyl]-2-fluoro-6-methoxy-3,4-dihydronaphthalen-1-one

(2S)-2-[2,2-bis(benzenesulfonyl)ethyl]-2-fluoro-6-methoxy-3,4-dihydronaphthalen-1-one (PubChem CID 134962252) has the molecular formula C25H23FO6S2 and a molecular weight of 502.59 g/mol. Its IUPAC name is (2S)-2-[2,2-bis(benzenesulfonyl)ethyl]-2-fluoro-6-methoxy-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2S)-2-[2,2-bis(benzenesulfonyl)ethyl]-2-fluoro-6-methoxy-3,4-dihydronaphthalen-1-one
PubChem CID134962252
Molecular FormulaC25H23FO6S2
Molecular Weight502.59 g/mol
Exact Mass502.09
IUPAC Name(2S)-2-[2,2-bis(benzenesulfonyl)ethyl]-2-fluoro-6-methoxy-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc2c(c1)CC[C@](F)(CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)C2=O
InChIInChI=1S/C25H23FO6S2/c1-32-19-12-13-22-18(16-19)14-15-25(26,24(22)27)17-23(33(28,29)20-8-4-2-5-9-20)34(30,31)21-10-6-3-7-11-21/h2-13,16,23H,14-15,17H2,1H3/t25-/m0/s1
InChIKeyHNZWQVMSIMHDPZ-VWLOTQADSA-N
XLogP4.20
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(Benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenyl-1-propanone
CID 3135155
1,3-Diarylprop-2-yn-1-one, 17c
CID 11523431
3-(4-Methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1-phenyl-1-propanone
CID 2884084
1-(4-Hydroxyphenyl)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonyl]-1-propanone
CID 2888409
1-(4-Methoxyphenyl)-3-[(4-methylphenyl)sulfonyl]-1-propanone
CID 3552700
3-(4-Methoxyphenyl)-1-(4-methoxyphenyl)-3-phenylsulphanylpropan-1-one
CID 53494870
(E)-2-benzylsulfonyl-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 57393373
(E)-2-benzylsulfonyl-3-(4-fluorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 57398626
1-(4-Fluorophenyl)-3-(4-methoxyphenyl)-3-(phenylsulfonyl)propan-1-one
CID 2885001
9,10-Anthracenedione, 1,5-bis[[(4-methoxyphenyl)methyl]thio]-
CID 11049516
3-Phenyl-1-(4-methoxyphenyl)-3-phenylsulphanylpropan-1-one
CID 56672127
1-(3,4-Dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonyl]-1-propanone
CID 3820550

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,2-bis(benzenesulfonyl)ethyl]-2-fluoro-6-methoxy-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2S)-2-[2,2-bis(benzenesulfonyl)ethyl]-2-fluoro-6-methoxy-3,4-dihydronaphthalen-1-one (CID 134962252) is (2S)-2-[2,2-bis(benzenesulfonyl)ethyl]-2-fluoro-6-methoxy-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2S)-2-[2,2-bis(benzenesulfonyl)ethyl]-2-fluoro-6-methoxy-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2S)-2-[2,2-bis(benzenesulfonyl)ethyl]-2-fluoro-6-methoxy-3,4-dihydronaphthalen-1-one is COc1ccc2c(c1)CC[C@](F)(CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)C2=O.
What is the InChIKey of (2S)-2-[2,2-bis(benzenesulfonyl)ethyl]-2-fluoro-6-methoxy-3,4-dihydronaphthalen-1-one?
The InChIKey is HNZWQVMSIMHDPZ-VWLOTQADSA-N. The full InChI is InChI=1S/C25H23FO6S2/c1-32-19-12-13-22-18(16-19)14-15-25(26,24(22)27)17-23(33(28,29)20-8-4-2-5-9-20)34(30,31)21-10-6-3-7-11-21/h2-13,16,23H,14-15,17H2,1H3/t25-/m0/s1.
What are the key properties of (2S)-2-[2,2-bis(benzenesulfonyl)ethyl]-2-fluoro-6-methoxy-3,4-dihydronaphthalen-1-one?
(2S)-2-[2,2-bis(benzenesulfonyl)ethyl]-2-fluoro-6-methoxy-3,4-dihydronaphthalen-1-one has a molecular weight of 502.59 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2,2-bis(benzenesulfonyl)ethyl]-2-fluoro-6-methoxy-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 134962252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).