magnesium 2-cyclopentyl-3-[[3-(trifluoromethylsulfonyl)phenyl]methyl]butanedioate

C17H17F3MgO6S — CID 174383373

IUPACmagnesium 2-cyclopentyl-3-[[3-(trifluoromethylsulfonyl)phenyl]methyl]butanedioate
SMILESO=C([O-])C(Cc1cccc(S(=O)(=O)C(F)(F)F)c1)C(C(=O)[O-])C1CCCC1.[Mg+2]
InChIInChI=1S/C17H19F3O6S.Mg/c18-17(19,20)27(25,26)12-7-3-4-10(8-12)9-13(15(21)22)14(16(23)24)11-5-1-2-6-11;/h3-4,7-8,11,13-14H,1-2,5-6,9H2,(H,21,22)(H,23,24);/q;+2/p-2
InChIKeyJWOKRDSPRNFHCT-UHFFFAOYSA-L
MW430.68 g/mol
LogP0.06
Rot. Bonds7

About magnesium 2-cyclopentyl-3-[[3-(trifluoromethylsulfonyl)phenyl]methyl]butanedioate

magnesium 2-cyclopentyl-3-[[3-(trifluoromethylsulfonyl)phenyl]methyl]butanedioate (PubChem CID 174383373) has the molecular formula C17H17F3MgO6S and a molecular weight of 430.68 g/mol. Its IUPAC name is magnesium 2-cyclopentyl-3-[[3-(trifluoromethylsulfonyl)phenyl]methyl]butanedioate.

Molecular Properties

Compound Namemagnesium 2-cyclopentyl-3-[[3-(trifluoromethylsulfonyl)phenyl]methyl]butanedioate
PubChem CID174383373
Molecular FormulaC17H17F3MgO6S
Molecular Weight430.68 g/mol
Exact Mass430.05
IUPAC Namemagnesium 2-cyclopentyl-3-[[3-(trifluoromethylsulfonyl)phenyl]methyl]butanedioate
SMILESO=C([O-])C(Cc1cccc(S(=O)(=O)C(F)(F)F)c1)C(C(=O)[O-])C1CCCC1.[Mg+2]
InChIInChI=1S/C17H19F3O6S.Mg/c18-17(19,20)27(25,26)12-7-3-4-10(8-12)9-13(15(21)22)14(16(23)24)11-5-1-2-6-11;/h3-4,7-8,11,13-14H,1-2,5-6,9H2,(H,21,22)(H,23,24);/q;+2/p-2
InChIKeyJWOKRDSPRNFHCT-UHFFFAOYSA-L
XLogP0.06
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.68
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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(2R)-3-(3-tert-butylsulfonylphenyl)-2-methylpropanoic acid
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2-amino-N-[3-(trifluoromethylsulfonyl)phenyl]cyclohexane-1-carboxamide
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CID 19804783
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N-(2-cyclohexyl-2-hydroxyethyl)-3-(trifluoromethyl)benzenesulfonamide
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bis(3-(trifluoromethylsulfonyl)phenol);zirconium
CID 161276997
N-cyclopentyl-3-(propan-2-yloxymethyl)benzenesulfonamide
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1-cyclopropyl-2-[4-(trifluoromethylsulfonyl)phenyl]ethanone
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CID 126710675

Frequently Asked Questions

What is the IUPAC name of magnesium 2-cyclopentyl-3-[[3-(trifluoromethylsulfonyl)phenyl]methyl]butanedioate?
The IUPAC name of magnesium 2-cyclopentyl-3-[[3-(trifluoromethylsulfonyl)phenyl]methyl]butanedioate (CID 174383373) is magnesium 2-cyclopentyl-3-[[3-(trifluoromethylsulfonyl)phenyl]methyl]butanedioate.
What is the SMILES notation for magnesium 2-cyclopentyl-3-[[3-(trifluoromethylsulfonyl)phenyl]methyl]butanedioate?
The canonical SMILES for magnesium 2-cyclopentyl-3-[[3-(trifluoromethylsulfonyl)phenyl]methyl]butanedioate is O=C([O-])C(Cc1cccc(S(=O)(=O)C(F)(F)F)c1)C(C(=O)[O-])C1CCCC1.[Mg+2].
What is the InChIKey of magnesium 2-cyclopentyl-3-[[3-(trifluoromethylsulfonyl)phenyl]methyl]butanedioate?
The InChIKey is JWOKRDSPRNFHCT-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H19F3O6S.Mg/c18-17(19,20)27(25,26)12-7-3-4-10(8-12)9-13(15(21)22)14(16(23)24)11-5-1-2-6-11;/h3-4,7-8,11,13-14H,1-2,5-6,9H2,(H,21,22)(H,23,24);/q;+2/p-2.
What are the key properties of magnesium 2-cyclopentyl-3-[[3-(trifluoromethylsulfonyl)phenyl]methyl]butanedioate?
magnesium 2-cyclopentyl-3-[[3-(trifluoromethylsulfonyl)phenyl]methyl]butanedioate has a molecular weight of 430.68 g/mol, XLogP of 0.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium 2-cyclopentyl-3-[[3-(trifluoromethylsulfonyl)phenyl]methyl]butanedioate is sourced from PubChem (CID 174383373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).