[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-methylsulfamic acid

C11H16ClNO5S — CID 2849083

IUPAC[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-methylsulfamic acid
SMILESCc1cc(OCC(O)CN(C)S(=O)(=O)O)ccc1Cl
InChIInChI=1S/C11H16ClNO5S/c1-8-5-10(3-4-11(8)12)18-7-9(14)6-13(2)19(15,16)17/h3-5,9,14H,6-7H2,1-2H3,(H,15,16,17)
InChIKeyGYLSKXLZOIFOKQ-UHFFFAOYSA-N
MW309.77 g/mol
LogP1.12
Rot. Bonds6

About [3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-methylsulfamic acid

[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-methylsulfamic acid (PubChem CID 2849083) has the molecular formula C11H16ClNO5S and a molecular weight of 309.77 g/mol. Its IUPAC name is [3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-methylsulfamic acid.

Molecular Properties

Compound Name[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-methylsulfamic acid
PubChem CID2849083
Molecular FormulaC11H16ClNO5S
Molecular Weight309.77 g/mol
Exact Mass309.04
IUPAC Name[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-methylsulfamic acid
SMILESCc1cc(OCC(O)CN(C)S(=O)(=O)O)ccc1Cl
InChIInChI=1S/C11H16ClNO5S/c1-8-5-10(3-4-11(8)12)18-7-9(14)6-13(2)19(15,16)17/h3-5,9,14H,6-7H2,1-2H3,(H,15,16,17)
InChIKeyGYLSKXLZOIFOKQ-UHFFFAOYSA-N
XLogP1.12
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 51.12
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-(2,5-dichlorophenoxy)-2-hydroxypropyl]-methylsulfamic acid
CID 2832246
N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-N-methyl-2-phenoxypropanamide
CID 23724236
[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-methylsulfamic acid
CID 2054528
1-(4-chloro-3-methylphenoxy)-3-[2-[methyl(propan-2-yl)amino]ethylamino]propan-2-ol
CID 62639947
N-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-N-methyl-4-nitrobenzamide
CID 7324538
1-(4-chloro-3-methylphenoxy)-3-(ethylamino)propan-2-ol
CID 43166207
tert-butyl-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]azanium
CID 4151647
1-(4-chloro-3-methylphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 60635656
(2R)-1-(butylamino)-3-(4-chloro-3-methylphenoxy)propan-2-ol
CID 7013121
(2R)-1-(4-chloro-3-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 737301
1-(4-chloro-3-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 2770406

Frequently Asked Questions

What is the IUPAC name of [3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-methylsulfamic acid?
The IUPAC name of [3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-methylsulfamic acid (CID 2849083) is [3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-methylsulfamic acid.
What is the SMILES notation for [3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-methylsulfamic acid?
The canonical SMILES for [3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-methylsulfamic acid is Cc1cc(OCC(O)CN(C)S(=O)(=O)O)ccc1Cl.
What is the InChIKey of [3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-methylsulfamic acid?
The InChIKey is GYLSKXLZOIFOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO5S/c1-8-5-10(3-4-11(8)12)18-7-9(14)6-13(2)19(15,16)17/h3-5,9,14H,6-7H2,1-2H3,(H,15,16,17).
What are the key properties of [3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-methylsulfamic acid?
[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-methylsulfamic acid has a molecular weight of 309.77 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-methylsulfamic acid is sourced from PubChem (CID 2849083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).