sodium;1-bromo-2-[(2R,4S)-4-(2-bromophenoxy)-2-methylpentyl]benzene;2-bromophenolate;[(2S,4R)-4-methylsulfonyloxypentan-2-yl] methanesulfonate

C31H40Br3NaO8S2 — CID 159173564

IUPACsodium;1-bromo-2-[(2R,4S)-4-(2-bromophenoxy)-2-methylpentyl]benzene;2-bromophenolate;[(2S,4R)-4-methylsulfonyloxypentan-2-yl] methanesulfonate
SMILESC[C@H](C[C@H](C)OS(C)(=O)=O)OS(C)(=O)=O.C[C@H](Cc1ccccc1Br)C[C@H](C)Oc1ccccc1Br.[Na+].[O-]c1ccccc1Br
InChIInChI=1S/C18H20Br2O.C7H16O6S2.C6H5BrO.Na/c1-13(12-15-7-3-4-8-16(15)19)11-14(2)21-18-10-6-5-9-17(18)20;1-6(12-14(3,8)9)5-7(2)13-15(4,10)11;7-5-3-1-2-4-6(5)8;/h3-10,13-14H,11-12H2,1-2H3;6-7H,5H2,1-4H3;1-4,8H;/q;;;+1/p-1/t13-,14-;6-,7+;;/m0.../s1
InChIKeyKLZMKKFBEDIINS-GNNJAFOHSA-M
MW867.49 g/mol
LogP4.88
Rot. Bonds12

About sodium;1-bromo-2-[(2R,4S)-4-(2-bromophenoxy)-2-methylpentyl]benzene;2-bromophenolate;[(2S,4R)-4-methylsulfonyloxypentan-2-yl] methanesulfonate

sodium;1-bromo-2-[(2R,4S)-4-(2-bromophenoxy)-2-methylpentyl]benzene;2-bromophenolate;[(2S,4R)-4-methylsulfonyloxypentan-2-yl] methanesulfonate (PubChem CID 159173564) has the molecular formula C31H40Br3NaO8S2 and a molecular weight of 867.49 g/mol. Its IUPAC name is sodium;1-bromo-2-[(2R,4S)-4-(2-bromophenoxy)-2-methylpentyl]benzene;2-bromophenolate;[(2S,4R)-4-methylsulfonyloxypentan-2-yl] methanesulfonate.

Molecular Properties

Compound Namesodium;1-bromo-2-[(2R,4S)-4-(2-bromophenoxy)-2-methylpentyl]benzene;2-bromophenolate;[(2S,4R)-4-methylsulfonyloxypentan-2-yl] methanesulfonate
PubChem CID159173564
Molecular FormulaC31H40Br3NaO8S2
Molecular Weight867.49 g/mol
Exact Mass863.96
IUPAC Namesodium;1-bromo-2-[(2R,4S)-4-(2-bromophenoxy)-2-methylpentyl]benzene;2-bromophenolate;[(2S,4R)-4-methylsulfonyloxypentan-2-yl] methanesulfonate
SMILESC[C@H](C[C@H](C)OS(C)(=O)=O)OS(C)(=O)=O.C[C@H](Cc1ccccc1Br)C[C@H](C)Oc1ccccc1Br.[Na+].[O-]c1ccccc1Br
InChIInChI=1S/C18H20Br2O.C7H16O6S2.C6H5BrO.Na/c1-13(12-15-7-3-4-8-16(15)19)11-14(2)21-18-10-6-5-9-17(18)20;1-6(12-14(3,8)9)5-7(2)13-15(4,10)11;7-5-3-1-2-4-6(5)8;/h3-10,13-14H,11-12H2,1-2H3;6-7H,5H2,1-4H3;1-4,8H;/q;;;+1/p-1/t13-,14-;6-,7+;;/m0.../s1
InChIKeyKLZMKKFBEDIINS-GNNJAFOHSA-M
XLogP4.88
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500867.49
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze sodium;1-bromo-2-[(2R,4S)-4-(2-bromophenoxy)-2-methylpentyl]benzene;2-bromophenolate;[(2S,4R)-4-methylsulfonyloxypentan-2-yl] methanesulfonate with MolForge

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Related Compounds

sodium;2-bromo-1-[4-(2-bromo-4-ethylphenoxy)pentan-2-yloxy]-4-ethylbenzene;2-bromo-4-ethylphenolate;[(2S,4R)-4-methylsulfonyloxypentan-2-yl] methanesulfonate
CID 159820708
(3S)-3-(2-bromophenoxy)butanoic acid
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N-[(2S)-2-(2-bromophenoxy)propyl]ethanesulfonamide
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4-(2-bromophenoxy)pentan-2-one
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3-(2-bromophenoxy)butanethioamide
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tetrakis(2-bromophenolate);hafnium(4+)
CID 102051879
1-(4-bromo-2-methylpentyl)-2-methoxybenzene
CID 64721690
(2S)-2-amino-N-[2-(2-bromophenoxy)propyl]-3-phenylpropanamide
CID 119335617
2-[(2R,4R)-4-(2-aminophenoxy)pentan-2-yl]oxyaniline
CID 58649295
1-bromo-2-(2,2-dimethoxyethyl)benzene
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1-bromo-2-[1-(2-bromophenoxy)propoxy]benzene
CID 69347469

Frequently Asked Questions

What is the IUPAC name of sodium;1-bromo-2-[(2R,4S)-4-(2-bromophenoxy)-2-methylpentyl]benzene;2-bromophenolate;[(2S,4R)-4-methylsulfonyloxypentan-2-yl] methanesulfonate?
The IUPAC name of sodium;1-bromo-2-[(2R,4S)-4-(2-bromophenoxy)-2-methylpentyl]benzene;2-bromophenolate;[(2S,4R)-4-methylsulfonyloxypentan-2-yl] methanesulfonate (CID 159173564) is sodium;1-bromo-2-[(2R,4S)-4-(2-bromophenoxy)-2-methylpentyl]benzene;2-bromophenolate;[(2S,4R)-4-methylsulfonyloxypentan-2-yl] methanesulfonate.
What is the SMILES notation for sodium;1-bromo-2-[(2R,4S)-4-(2-bromophenoxy)-2-methylpentyl]benzene;2-bromophenolate;[(2S,4R)-4-methylsulfonyloxypentan-2-yl] methanesulfonate?
The canonical SMILES for sodium;1-bromo-2-[(2R,4S)-4-(2-bromophenoxy)-2-methylpentyl]benzene;2-bromophenolate;[(2S,4R)-4-methylsulfonyloxypentan-2-yl] methanesulfonate is C[C@H](C[C@H](C)OS(C)(=O)=O)OS(C)(=O)=O.C[C@H](Cc1ccccc1Br)C[C@H](C)Oc1ccccc1Br.[Na+].[O-]c1ccccc1Br.
What is the InChIKey of sodium;1-bromo-2-[(2R,4S)-4-(2-bromophenoxy)-2-methylpentyl]benzene;2-bromophenolate;[(2S,4R)-4-methylsulfonyloxypentan-2-yl] methanesulfonate?
The InChIKey is KLZMKKFBEDIINS-GNNJAFOHSA-M. The full InChI is InChI=1S/C18H20Br2O.C7H16O6S2.C6H5BrO.Na/c1-13(12-15-7-3-4-8-16(15)19)11-14(2)21-18-10-6-5-9-17(18)20;1-6(12-14(3,8)9)5-7(2)13-15(4,10)11;7-5-3-1-2-4-6(5)8;/h3-10,13-14H,11-12H2,1-2H3;6-7H,5H2,1-4H3;1-4,8H;/q;;;+1/p-1/t13-,14-;6-,7+;;/m0.../s1.
What are the key properties of sodium;1-bromo-2-[(2R,4S)-4-(2-bromophenoxy)-2-methylpentyl]benzene;2-bromophenolate;[(2S,4R)-4-methylsulfonyloxypentan-2-yl] methanesulfonate?
sodium;1-bromo-2-[(2R,4S)-4-(2-bromophenoxy)-2-methylpentyl]benzene;2-bromophenolate;[(2S,4R)-4-methylsulfonyloxypentan-2-yl] methanesulfonate has a molecular weight of 867.49 g/mol, XLogP of 4.88, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-bromo-2-[(2R,4S)-4-(2-bromophenoxy)-2-methylpentyl]benzene;2-bromophenolate;[(2S,4R)-4-methylsulfonyloxypentan-2-yl] methanesulfonate is sourced from PubChem (CID 159173564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).