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

C36H50Br3NaO9S2 — CID 159820708

IUPACsodium;2-bromo-1-[4-(2-bromo-4-ethylphenoxy)pentan-2-yloxy]-4-ethylbenzene;2-bromo-4-ethylphenolate;[(2S,4R)-4-methylsulfonyloxypentan-2-yl] methanesulfonate
SMILESCCc1ccc(OC(C)CC(C)Oc2ccc(CC)cc2Br)c(Br)c1.CCc1ccc([O-])c(Br)c1.C[C@H](C[C@H](C)OS(C)(=O)=O)OS(C)(=O)=O.[Na+]
InChIInChI=1S/C21H26Br2O2.C8H9BrO.C7H16O6S2.Na/c1-5-16-7-9-20(18(22)12-16)24-14(3)11-15(4)25-21-10-8-17(6-2)13-19(21)23;1-2-6-3-4-8(10)7(9)5-6;1-6(12-14(3,8)9)5-7(2)13-15(4,10)11;/h7-10,12-15H,5-6,11H2,1-4H3;3-5,10H,2H2,1H3;6-7H,5H2,1-4H3;/q;;;+1/p-1/t;;6-,7+;
InChIKeyNMERRDHOFHAERH-JMUAPCIWSA-M
MW953.62 g/mol
LogP6.16
Rot. Bonds15

About 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

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 (PubChem CID 159820708) has the molecular formula C36H50Br3NaO9S2 and a molecular weight of 953.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium;2-bromo-1-[4-(2-bromo-4-ethylphenoxy)pentan-2-yloxy]-4-ethylbenzene;2-bromo-4-ethylphenolate;[(2S,4R)-4-methylsulfonyloxypentan-2-yl] methanesulfonate
PubChem CID159820708
Molecular FormulaC36H50Br3NaO9S2
Molecular Weight953.62 g/mol
Exact Mass950.03
IUPAC Namesodium;2-bromo-1-[4-(2-bromo-4-ethylphenoxy)pentan-2-yloxy]-4-ethylbenzene;2-bromo-4-ethylphenolate;[(2S,4R)-4-methylsulfonyloxypentan-2-yl] methanesulfonate
SMILESCCc1ccc(OC(C)CC(C)Oc2ccc(CC)cc2Br)c(Br)c1.CCc1ccc([O-])c(Br)c1.C[C@H](C[C@H](C)OS(C)(=O)=O)OS(C)(=O)=O.[Na+]
InChIInChI=1S/C21H26Br2O2.C8H9BrO.C7H16O6S2.Na/c1-5-16-7-9-20(18(22)12-16)24-14(3)11-15(4)25-21-10-8-17(6-2)13-19(21)23;1-2-6-3-4-8(10)7(9)5-6;1-6(12-14(3,8)9)5-7(2)13-15(4,10)11;/h7-10,12-15H,5-6,11H2,1-4H3;3-5,10H,2H2,1H3;6-7H,5H2,1-4H3;/q;;;+1/p-1/t;;6-,7+;
InChIKeyNMERRDHOFHAERH-JMUAPCIWSA-M
XLogP6.16
TPSA128.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.62
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

sodium;1-bromo-2-[(2R,4S)-4-(2-bromophenoxy)-2-methylpentyl]benzene;2-bromophenolate;[(2S,4R)-4-methylsulfonyloxypentan-2-yl] methanesulfonate
CID 159173564
2-butan-2-yloxy-5-ethylaniline
CID 54853195
(2-bromo-4-ethylphenyl) 4-propan-2-yloxybenzoate
CID 23011933
1-(3,4-dimethoxyphenyl)propan-2-yl methanesulfonate
CID 21192341
1-[3-bromo-4-(4-methylpentan-2-yloxy)phenyl]ethanamine
CID 55132091
N'-[2-(2-bromo-4-ethylphenoxy)acetyl]-4-butan-2-yloxybenzohydrazide
CID 17141437
(2-bromo-4-ethylphenyl) 5-bromo-2-propan-2-yloxybenzoate
CID 23013240
2-[2-bromo-4-(hydroxymethyl)phenoxy]-N-ethylpropanamide
CID 63052140
2-[2-bromo-4-(propylaminomethyl)phenoxy]propan-1-ol
CID 114266685
2-bromo-4-ethyl-1-propan-2-ylbenzene
CID 71164366
[(3R)-3-(2-benzoyl-4-ethylphenoxy)butyl] methanesulfonate
CID 58753967
N-[(3-bromo-4-methoxyphenyl)methyl]-N-(2-methoxyethyl)butan-2-amine
CID 54942276

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ccc(OC(C)CC(C)Oc2ccc(CC)cc2Br)c(Br)c1.CCc1ccc([O-])c(Br)c1.C[C@H](C[C@H](C)OS(C)(=O)=O)OS(C)(=O)=O.[Na+].
What is the InChIKey of 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?
The InChIKey is NMERRDHOFHAERH-JMUAPCIWSA-M. The full InChI is InChI=1S/C21H26Br2O2.C8H9BrO.C7H16O6S2.Na/c1-5-16-7-9-20(18(22)12-16)24-14(3)11-15(4)25-21-10-8-17(6-2)13-19(21)23;1-2-6-3-4-8(10)7(9)5-6;1-6(12-14(3,8)9)5-7(2)13-15(4,10)11;/h7-10,12-15H,5-6,11H2,1-4H3;3-5,10H,2H2,1H3;6-7H,5H2,1-4H3;/q;;;+1/p-1/t;;6-,7+;.
What are the key properties of 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?
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 has a molecular weight of 953.62 g/mol, XLogP of 6.16, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159820708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).