[2-(2-aminophenyl)-2-(oxan-2-yloxy)ethyl] methanesulfonate

C14H21NO5S — CID 18003684

IUPAC[2-(2-aminophenyl)-2-(oxan-2-yloxy)ethyl] methanesulfonate
SMILESCS(=O)(=O)OCC(OC1CCCCO1)c1ccccc1N
InChIInChI=1S/C14H21NO5S/c1-21(16,17)19-10-13(11-6-2-3-7-12(11)15)20-14-8-4-5-9-18-14/h2-3,6-7,13-14H,4-5,8-10,15H2,1H3
InChIKeyIGALVPGQVULUBT-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.83
Rot. Bonds6

About [2-(2-aminophenyl)-2-(oxan-2-yloxy)ethyl] methanesulfonate

[2-(2-aminophenyl)-2-(oxan-2-yloxy)ethyl] methanesulfonate (PubChem CID 18003684) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is [2-(2-aminophenyl)-2-(oxan-2-yloxy)ethyl] methanesulfonate.

Molecular Properties

Compound Name[2-(2-aminophenyl)-2-(oxan-2-yloxy)ethyl] methanesulfonate
PubChem CID18003684
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name[2-(2-aminophenyl)-2-(oxan-2-yloxy)ethyl] methanesulfonate
SMILESCS(=O)(=O)OCC(OC1CCCCO1)c1ccccc1N
InChIInChI=1S/C14H21NO5S/c1-21(16,17)19-10-13(11-6-2-3-7-12(11)15)20-14-8-4-5-9-18-14/h2-3,6-7,13-14H,4-5,8-10,15H2,1H3
InChIKeyIGALVPGQVULUBT-UHFFFAOYSA-N
XLogP1.83
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methylphenyl)-2-(oxan-2-yloxy)ethyl] methanesulfonate
CID 18003711
[2-(1,3-benzodioxol-5-yl)-2-(oxan-2-yloxy)ethyl] methanesulfonate
CID 18003674
[(2R,3R)-2-methyl-4-methylsulfonyloxy-3-(oxan-2-yloxy)butyl] methanesulfonate
CID 10338580
[2-(4-methylphenyl)-2-(oxan-2-yloxy)ethyl] 4-methylbenzenesulfonate
CID 18003721
[6-(3-bromophenyl)-2,2-dimethyl-6-(oxan-2-yloxy)hexyl] methanesulfonate
CID 171076710
2-[(1R)-1-(2-bromophenyl)ethoxy]oxane
CID 59069780
2-[(2S)-1-[2-[(2S)-2-(oxan-2-yloxy)propoxy]phenoxy]propan-2-yl]oxyoxane
CID 10475739
S-ethyl (2S)-2-(oxan-2-yloxy)-2-phenylethanethioate
CID 135077940
methyl (5R)-5-(oxan-2-yloxy)-5-phenylpentanoate
CID 135016792
methyl (2S)-2-(oxan-2-yloxy)-3-phenylpropanoate
CID 14804719
2-[2-[2-[2-[11-(oxan-2-yloxy)undecoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 142550860
3-(4-chlorophenyl)-3-(oxan-2-yloxy)propane-1-sulfonic acid
CID 91360469

Frequently Asked Questions

What is the IUPAC name of [2-(2-aminophenyl)-2-(oxan-2-yloxy)ethyl] methanesulfonate?
The IUPAC name of [2-(2-aminophenyl)-2-(oxan-2-yloxy)ethyl] methanesulfonate (CID 18003684) is [2-(2-aminophenyl)-2-(oxan-2-yloxy)ethyl] methanesulfonate.
What is the SMILES notation for [2-(2-aminophenyl)-2-(oxan-2-yloxy)ethyl] methanesulfonate?
The canonical SMILES for [2-(2-aminophenyl)-2-(oxan-2-yloxy)ethyl] methanesulfonate is CS(=O)(=O)OCC(OC1CCCCO1)c1ccccc1N.
What is the InChIKey of [2-(2-aminophenyl)-2-(oxan-2-yloxy)ethyl] methanesulfonate?
The InChIKey is IGALVPGQVULUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-21(16,17)19-10-13(11-6-2-3-7-12(11)15)20-14-8-4-5-9-18-14/h2-3,6-7,13-14H,4-5,8-10,15H2,1H3.
What are the key properties of [2-(2-aminophenyl)-2-(oxan-2-yloxy)ethyl] methanesulfonate?
[2-(2-aminophenyl)-2-(oxan-2-yloxy)ethyl] methanesulfonate has a molecular weight of 315.39 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-aminophenyl)-2-(oxan-2-yloxy)ethyl] methanesulfonate is sourced from PubChem (CID 18003684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).