morpholin-2-ylmethyl phenylmethanesulfonate

C12H17NO4S — CID 175699328

IUPACmorpholin-2-ylmethyl phenylmethanesulfonate
SMILESO=S(=O)(Cc1ccccc1)OCC1CNCCO1
InChIInChI=1S/C12H17NO4S/c14-18(15,10-11-4-2-1-3-5-11)17-9-12-8-13-6-7-16-12/h1-5,12-13H,6-10H2
InChIKeyVQROLINHHAYIES-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.52
Rot. Bonds5

About morpholin-2-ylmethyl phenylmethanesulfonate

morpholin-2-ylmethyl phenylmethanesulfonate (PubChem CID 175699328) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is morpholin-2-ylmethyl phenylmethanesulfonate.

Molecular Properties

Compound Namemorpholin-2-ylmethyl phenylmethanesulfonate
PubChem CID175699328
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Namemorpholin-2-ylmethyl phenylmethanesulfonate
SMILESO=S(=O)(Cc1ccccc1)OCC1CNCCO1
InChIInChI=1S/C12H17NO4S/c14-18(15,10-11-4-2-1-3-5-11)17-9-12-8-13-6-7-16-12/h1-5,12-13H,6-10H2
InChIKeyVQROLINHHAYIES-UHFFFAOYSA-N
XLogP0.52
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

morpholin-2-ylmethyl N-benzylcarbamate
CID 107654723
2-[(4-benzylphenoxy)methyl]morpholine
CID 64533663
benzyl 2-morpholin-2-ylacetate
CID 66434624
morpholin-2-ylmethyl benzoate;hydrochloride
CID 19777235
(E)-but-2-enedioic acid;bis(2-(phenylmethoxymethoxymethyl)morpholine)
CID 6449225
benzyl N-[[(2R)-morpholin-2-yl]methyl]carbamate
CID 53338708
(2S)-2-[[4-[[(2S)-morpholin-2-yl]methoxymethyl]phenyl]methoxymethyl]morpholine
CID 170603335
2-[[2-(trifluoromethylsulfonyl)phenoxy]methyl]morpholine
CID 114468909
2-[[2-(4-phenylbutyl)phenoxy]methyl]morpholine
CID 19424036
(2R)-2-[(2-chlorophenoxy)methyl]morpholine
CID 42048764
(1S)-2-[[(2R)-morpholin-2-yl]methoxy]-1-phenylethanol
CID 57190648
2-[[(2S)-morpholin-2-yl]methyl]isoindole-1,3-dione
CID 6932395

Frequently Asked Questions

What is the IUPAC name of morpholin-2-ylmethyl phenylmethanesulfonate?
The IUPAC name of morpholin-2-ylmethyl phenylmethanesulfonate (CID 175699328) is morpholin-2-ylmethyl phenylmethanesulfonate.
What is the SMILES notation for morpholin-2-ylmethyl phenylmethanesulfonate?
The canonical SMILES for morpholin-2-ylmethyl phenylmethanesulfonate is O=S(=O)(Cc1ccccc1)OCC1CNCCO1.
What is the InChIKey of morpholin-2-ylmethyl phenylmethanesulfonate?
The InChIKey is VQROLINHHAYIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c14-18(15,10-11-4-2-1-3-5-11)17-9-12-8-13-6-7-16-12/h1-5,12-13H,6-10H2.
What are the key properties of morpholin-2-ylmethyl phenylmethanesulfonate?
morpholin-2-ylmethyl phenylmethanesulfonate has a molecular weight of 271.34 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-2-ylmethyl phenylmethanesulfonate is sourced from PubChem (CID 175699328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).