2-[2-[2-[(4R,5S)-5-(methylamino)-4-phenylhexoxy]ethoxy]ethoxy]ethyl methanesulfonate

C20H35NO6S — CID 102467140

IUPAC2-[2-[2-[(4R,5S)-5-(methylamino)-4-phenylhexoxy]ethoxy]ethoxy]ethyl methanesulfonate
SMILESCN[C@@H](C)[C@H](CCCOCCOCCOCCOS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C20H35NO6S/c1-18(21-2)20(19-8-5-4-6-9-19)10-7-11-24-12-13-25-14-15-26-16-17-27-28(3,22)23/h4-6,8-9,18,20-21H,7,10-17H2,1-3H3/t18-,20-/m0/s1
InChIKeyWODZFSNXZULMJV-ICSRJNTNSA-N
MW417.57 g/mol
LogP2.18
Rot. Bonds17

About 2-[2-[2-[(4R,5S)-5-(methylamino)-4-phenylhexoxy]ethoxy]ethoxy]ethyl methanesulfonate

2-[2-[2-[(4R,5S)-5-(methylamino)-4-phenylhexoxy]ethoxy]ethoxy]ethyl methanesulfonate (PubChem CID 102467140) has the molecular formula C20H35NO6S and a molecular weight of 417.57 g/mol. Its IUPAC name is 2-[2-[2-[(4R,5S)-5-(methylamino)-4-phenylhexoxy]ethoxy]ethoxy]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[2-[2-[(4R,5S)-5-(methylamino)-4-phenylhexoxy]ethoxy]ethoxy]ethyl methanesulfonate
PubChem CID102467140
Molecular FormulaC20H35NO6S
Molecular Weight417.57 g/mol
Exact Mass417.22
IUPAC Name2-[2-[2-[(4R,5S)-5-(methylamino)-4-phenylhexoxy]ethoxy]ethoxy]ethyl methanesulfonate
SMILESCN[C@@H](C)[C@H](CCCOCCOCCOCCOS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C20H35NO6S/c1-18(21-2)20(19-8-5-4-6-9-19)10-7-11-24-12-13-25-14-15-26-16-17-27-28(3,22)23/h4-6,8-9,18,20-21H,7,10-17H2,1-3H3/t18-,20-/m0/s1
InChIKeyWODZFSNXZULMJV-ICSRJNTNSA-N
XLogP2.18
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.57
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(5-phenylmethoxypentoxy)ethoxy]ethyl methanesulfonate
CID 151732579
2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 118796291
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 162089156
[(3R)-3-phenylpentyl] methanesulfonate
CID 58431268
N-methyl-1-phenyl-4-propoxybutan-1-amine
CID 79570537
2-[2-[N-[2-(2-methylsulfonyloxyethoxy)ethyl]anilino]ethoxy]ethyl methanesulfonate
CID 89334381
3,4-diphenylbutyl methanesulfonate
CID 10063639
[3-phenyl-3-(4-phenylphenyl)propyl] methanesulfonate
CID 18432024
2-[1-(1-phenylethyl)azetidin-3-yl]ethyl methanesulfonate
CID 19888378
N,2-dimethyl-5-methylsulfonyl-1-phenylpentan-1-amine
CID 104845309
2-(1-phenylethenylamino)oxyethyl methanesulfonate
CID 91310018
2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 155982389

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(4R,5S)-5-(methylamino)-4-phenylhexoxy]ethoxy]ethoxy]ethyl methanesulfonate?
The IUPAC name of 2-[2-[2-[(4R,5S)-5-(methylamino)-4-phenylhexoxy]ethoxy]ethoxy]ethyl methanesulfonate (CID 102467140) is 2-[2-[2-[(4R,5S)-5-(methylamino)-4-phenylhexoxy]ethoxy]ethoxy]ethyl methanesulfonate.
What is the SMILES notation for 2-[2-[2-[(4R,5S)-5-(methylamino)-4-phenylhexoxy]ethoxy]ethoxy]ethyl methanesulfonate?
The canonical SMILES for 2-[2-[2-[(4R,5S)-5-(methylamino)-4-phenylhexoxy]ethoxy]ethoxy]ethyl methanesulfonate is CN[C@@H](C)[C@H](CCCOCCOCCOCCOS(C)(=O)=O)c1ccccc1.
What is the InChIKey of 2-[2-[2-[(4R,5S)-5-(methylamino)-4-phenylhexoxy]ethoxy]ethoxy]ethyl methanesulfonate?
The InChIKey is WODZFSNXZULMJV-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H35NO6S/c1-18(21-2)20(19-8-5-4-6-9-19)10-7-11-24-12-13-25-14-15-26-16-17-27-28(3,22)23/h4-6,8-9,18,20-21H,7,10-17H2,1-3H3/t18-,20-/m0/s1.
What are the key properties of 2-[2-[2-[(4R,5S)-5-(methylamino)-4-phenylhexoxy]ethoxy]ethoxy]ethyl methanesulfonate?
2-[2-[2-[(4R,5S)-5-(methylamino)-4-phenylhexoxy]ethoxy]ethoxy]ethyl methanesulfonate has a molecular weight of 417.57 g/mol, XLogP of 2.18, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(4R,5S)-5-(methylamino)-4-phenylhexoxy]ethoxy]ethoxy]ethyl methanesulfonate is sourced from PubChem (CID 102467140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).