[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-methylsulfamic acid

C12H19NO5S — CID 2054528

IUPAC[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-methylsulfamic acid
SMILESCc1cccc(C)c1OC[C@H](O)CN(C)S(=O)(=O)O
InChIInChI=1S/C12H19NO5S/c1-9-5-4-6-10(2)12(9)18-8-11(14)7-13(3)19(15,16)17/h4-6,11,14H,7-8H2,1-3H3,(H,15,16,17)/t11-/m1/s1
InChIKeyPFHPZGZMRSEQLT-LLVKDONJSA-N
MW289.35 g/mol
LogP0.78
Rot. Bonds6

About [(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-methylsulfamic acid

[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-methylsulfamic acid (PubChem CID 2054528) has the molecular formula C12H19NO5S and a molecular weight of 289.35 g/mol. Its IUPAC name is [(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-methylsulfamic acid.

Molecular Properties

Compound Name[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-methylsulfamic acid
PubChem CID2054528
Molecular FormulaC12H19NO5S
Molecular Weight289.35 g/mol
Exact Mass289.10
IUPAC Name[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-methylsulfamic acid
SMILESCc1cccc(C)c1OC[C@H](O)CN(C)S(=O)(=O)O
InChIInChI=1S/C12H19NO5S/c1-9-5-4-6-10(2)12(9)18-8-11(14)7-13(3)19(15,16)17/h4-6,11,14H,7-8H2,1-3H3,(H,15,16,17)/t11-/m1/s1
InChIKeyPFHPZGZMRSEQLT-LLVKDONJSA-N
XLogP0.78
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-methylsulfamic acid
CID 7329616
[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-methylsulfamic acid
CID 2849083
[3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-methylsulfamic acid
CID 2832246
1-amino-3-(2,6-dimethylphenoxy)propan-2-ol;chloride;hydrate
CID 53314058
2-[[[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-methylamino]methyl]cyclopentan-1-ol
CID 109394110
[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-dimethyl-propan-2-ylazanium
CID 3064892
(2R)-1-[(2,3-dimethoxyphenyl)methyl-methylamino]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 31085223
1-(2,6-dimethylphenoxy)-3-(pentylamino)propan-2-ol
CID 60633323
1-(2,6-dimethylphenoxy)-3-[4-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 23739744
[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-dimethyl-propan-2-ylazanium iodide
CID 3064891
N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-N-methylsulfamate
CID 3706704
3-[(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-1-methylimidazolidine-2,4-dione
CID 39972533

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-methylsulfamic acid?
The IUPAC name of [(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-methylsulfamic acid (CID 2054528) is [(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-methylsulfamic acid.
What is the SMILES notation for [(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-methylsulfamic acid?
The canonical SMILES for [(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-methylsulfamic acid is Cc1cccc(C)c1OC[C@H](O)CN(C)S(=O)(=O)O.
What is the InChIKey of [(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-methylsulfamic acid?
The InChIKey is PFHPZGZMRSEQLT-LLVKDONJSA-N. The full InChI is InChI=1S/C12H19NO5S/c1-9-5-4-6-10(2)12(9)18-8-11(14)7-13(3)19(15,16)17/h4-6,11,14H,7-8H2,1-3H3,(H,15,16,17)/t11-/m1/s1.
What are the key properties of [(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-methylsulfamic acid?
[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-methylsulfamic acid has a molecular weight of 289.35 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-methylsulfamic acid is sourced from PubChem (CID 2054528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).