[4-(11-acetamidoundecoxy)phenyl]methyl methanesulfonate

C21H35NO5S — CID 164873972

IUPAC[4-(11-acetamidoundecoxy)phenyl]methyl methanesulfonate
SMILESCC(=O)NCCCCCCCCCCCOc1ccc(COS(C)(=O)=O)cc1
InChIInChI=1S/C21H35NO5S/c1-19(23)22-16-10-8-6-4-3-5-7-9-11-17-26-21-14-12-20(13-15-21)18-27-28(2,24)25/h12-15H,3-11,16-18H2,1-2H3,(H,22,23)
InChIKeyCBWXPTAQQLFGLC-UHFFFAOYSA-N
MW413.58 g/mol
LogP4.19
Rot. Bonds16

About [4-(11-acetamidoundecoxy)phenyl]methyl methanesulfonate

[4-(11-acetamidoundecoxy)phenyl]methyl methanesulfonate (PubChem CID 164873972) has the molecular formula C21H35NO5S and a molecular weight of 413.58 g/mol. Its IUPAC name is [4-(11-acetamidoundecoxy)phenyl]methyl methanesulfonate.

Molecular Properties

Compound Name[4-(11-acetamidoundecoxy)phenyl]methyl methanesulfonate
PubChem CID164873972
Molecular FormulaC21H35NO5S
Molecular Weight413.58 g/mol
Exact Mass413.22
IUPAC Name[4-(11-acetamidoundecoxy)phenyl]methyl methanesulfonate
SMILESCC(=O)NCCCCCCCCCCCOc1ccc(COS(C)(=O)=O)cc1
InChIInChI=1S/C21H35NO5S/c1-19(23)22-16-10-8-6-4-3-5-7-9-11-17-26-21-14-12-20(13-15-21)18-27-28(2,24)25/h12-15H,3-11,16-18H2,1-2H3,(H,22,23)
InChIKeyCBWXPTAQQLFGLC-UHFFFAOYSA-N
XLogP4.19
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.58
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[3-(4-methylphenoxy)propyl]acetamide
CID 58966904
N-[3-(4-methoxyphenoxy)propyl]acetamide
CID 60578635
(4-ethoxyphenyl)methyl methanesulfonate
CID 91756757
N-(5-naphthalen-2-yloxypentyl)acetamide
CID 175828319
4-(acetamidomethyl)-N-[4-(4-phenylmethoxyphenoxy)butyl]benzamide
CID 24672965
N-[2-[4-(2-oxopropyl)phenoxy]ethyl]acetamide
CID 70467709
N,N'-bis[5-(4-aminophenoxy)pentyl]pentanediamide;methanesulfonic acid
CID 21150343
N-[3-(4-formylphenoxy)propyl]acetamide
CID 82037091
N-[3-[4-(cyclooctylmethyl)phenoxy]propyl]acetamide
CID 142221811
ethyl 2-[5-(4-aminophenoxy)pentylamino]-2-oxoacetate;methanesulfonic acid
CID 20833927
[3-[(N-acetyl-4-tetradecoxyanilino)methyl]phenyl]methyl methanesulfonate
CID 10460092
1,3-bis[4-(4-methylphenoxy)butyl]urea
CID 47093546

Frequently Asked Questions

What is the IUPAC name of [4-(11-acetamidoundecoxy)phenyl]methyl methanesulfonate?
The IUPAC name of [4-(11-acetamidoundecoxy)phenyl]methyl methanesulfonate (CID 164873972) is [4-(11-acetamidoundecoxy)phenyl]methyl methanesulfonate.
What is the SMILES notation for [4-(11-acetamidoundecoxy)phenyl]methyl methanesulfonate?
The canonical SMILES for [4-(11-acetamidoundecoxy)phenyl]methyl methanesulfonate is CC(=O)NCCCCCCCCCCCOc1ccc(COS(C)(=O)=O)cc1.
What is the InChIKey of [4-(11-acetamidoundecoxy)phenyl]methyl methanesulfonate?
The InChIKey is CBWXPTAQQLFGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO5S/c1-19(23)22-16-10-8-6-4-3-5-7-9-11-17-26-21-14-12-20(13-15-21)18-27-28(2,24)25/h12-15H,3-11,16-18H2,1-2H3,(H,22,23).
What are the key properties of [4-(11-acetamidoundecoxy)phenyl]methyl methanesulfonate?
[4-(11-acetamidoundecoxy)phenyl]methyl methanesulfonate has a molecular weight of 413.58 g/mol, XLogP of 4.19, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(11-acetamidoundecoxy)phenyl]methyl methanesulfonate is sourced from PubChem (CID 164873972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).