[5-(benzenesulfonyl)-5,5-difluoropentyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

C25H26F2O5S — CID 163297782

IUPAC[5-(benzenesulfonyl)-5,5-difluoropentyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc([C@H](C)C(=O)OCCCCC(F)(F)S(=O)(=O)c3ccccc3)ccc2c1
InChIInChI=1S/C25H26F2O5S/c1-18(19-10-11-21-17-22(31-2)13-12-20(21)16-19)24(28)32-15-7-6-14-25(26,27)33(29,30)23-8-4-3-5-9-23/h3-5,8-13,16-18H,6-7,14-15H2,1-2H3/t18-/m0/s1
InChIKeyAQQSGKSJUHZHLI-SFHVURJKSA-N
MW476.54 g/mol
LogP5.73
Rot. Bonds10

About [5-(benzenesulfonyl)-5,5-difluoropentyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

[5-(benzenesulfonyl)-5,5-difluoropentyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (PubChem CID 163297782) has the molecular formula C25H26F2O5S and a molecular weight of 476.54 g/mol. Its IUPAC name is [5-(benzenesulfonyl)-5,5-difluoropentyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.

Molecular Properties

Compound Name[5-(benzenesulfonyl)-5,5-difluoropentyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
PubChem CID163297782
Molecular FormulaC25H26F2O5S
Molecular Weight476.54 g/mol
Exact Mass476.15
IUPAC Name[5-(benzenesulfonyl)-5,5-difluoropentyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc([C@H](C)C(=O)OCCCCC(F)(F)S(=O)(=O)c3ccccc3)ccc2c1
InChIInChI=1S/C25H26F2O5S/c1-18(19-10-11-21-17-22(31-2)13-12-20(21)16-19)24(28)32-15-7-6-14-25(26,27)33(29,30)23-8-4-3-5-9-23/h3-5,8-13,16-18H,6-7,14-15H2,1-2H3/t18-/m0/s1
InChIKeyAQQSGKSJUHZHLI-SFHVURJKSA-N
XLogP5.73
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Naproxen Etemesil
CID 25170420
{6-Fluoro-3-methyl-4-[4-(2-trifluoromethoxy-benzenesulfonyl)-phenyl]-naphthalen-2-yl}-acetic acid
CID 71712138
7-[(2,6-Dimethylphenyl)methoxy]-4-(4-methylsulfonylphenyl)naphthalene-2-carboxylic acid
CID 42630803
{6-Fluoro-3-methyl-4-[4-(4-trifluoromethoxy-benzenesulfonyl)-phenyl]-naphthalen-2-yl}-acetic acid
CID 71712137
(S)-(+)-2-[2-(6-Methoxynaphthyl-2-yl)propionoyloxy]ethanesulfonylhydroxamicAcid
CID 51039215
3-[4-[[2-(Trifluoromethylsulfanyl)phenyl]methoxy]naphthalen-1-yl]propanoic acid
CID 137646188
[(1S)-1-naphthalen-2-ylethyl] 2-[4-[(E)-3-(benzenesulfonyl)prop-2-enoxy]phenyl]acetate
CID 145970235
tert-butyl 2-[2-[4-[4-(2-(18F)fluoroethoxy)phenyl]phenyl]sulfonylphenyl]acetate
CID 71602250
2-[(3-methyloxetan-3-yl)methylsulfinyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 118711601
2-[(3-methyloxetan-3-yl)methylsulfanyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 118711602
2-[(3-methyloxetan-3-yl)methylsulfonyl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 118711603
2-methylsulfinylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 118711604

Frequently Asked Questions

What is the IUPAC name of [5-(benzenesulfonyl)-5,5-difluoropentyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The IUPAC name of [5-(benzenesulfonyl)-5,5-difluoropentyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (CID 163297782) is [5-(benzenesulfonyl)-5,5-difluoropentyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.
What is the SMILES notation for [5-(benzenesulfonyl)-5,5-difluoropentyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The canonical SMILES for [5-(benzenesulfonyl)-5,5-difluoropentyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is COc1ccc2cc([C@H](C)C(=O)OCCCCC(F)(F)S(=O)(=O)c3ccccc3)ccc2c1.
What is the InChIKey of [5-(benzenesulfonyl)-5,5-difluoropentyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The InChIKey is AQQSGKSJUHZHLI-SFHVURJKSA-N. The full InChI is InChI=1S/C25H26F2O5S/c1-18(19-10-11-21-17-22(31-2)13-12-20(21)16-19)24(28)32-15-7-6-14-25(26,27)33(29,30)23-8-4-3-5-9-23/h3-5,8-13,16-18H,6-7,14-15H2,1-2H3/t18-/m0/s1.
What are the key properties of [5-(benzenesulfonyl)-5,5-difluoropentyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
[5-(benzenesulfonyl)-5,5-difluoropentyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate has a molecular weight of 476.54 g/mol, XLogP of 5.73, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(benzenesulfonyl)-5,5-difluoropentyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 163297782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).