sodium 1-(4-chloro-2-methylphenoxy)propan-2-yl hydrogen sulfate

C10H13ClNaO5S+ — CID 157108260

IUPACsodium 1-(4-chloro-2-methylphenoxy)propan-2-yl hydrogen sulfate
SMILESCc1cc(Cl)ccc1OCC(C)OS(=O)(=O)O.[Na+]
InChIInChI=1S/C10H13ClO5S.Na/c1-7-5-9(11)3-4-10(7)15-6-8(2)16-17(12,13)14;/h3-5,8H,6H2,1-2H3,(H,12,13,14);/q;+1
InChIKeyPLEZQYIKDMRFSN-UHFFFAOYSA-N
MW303.72 g/mol
LogP-0.76
Rot. Bonds5

About sodium 1-(4-chloro-2-methylphenoxy)propan-2-yl hydrogen sulfate

sodium 1-(4-chloro-2-methylphenoxy)propan-2-yl hydrogen sulfate (PubChem CID 157108260) has the molecular formula C10H13ClNaO5S+ and a molecular weight of 303.72 g/mol. Its IUPAC name is sodium 1-(4-chloro-2-methylphenoxy)propan-2-yl hydrogen sulfate.

Molecular Properties

Compound Namesodium 1-(4-chloro-2-methylphenoxy)propan-2-yl hydrogen sulfate
PubChem CID157108260
Molecular FormulaC10H13ClNaO5S+
Molecular Weight303.72 g/mol
Exact Mass303.01
IUPAC Namesodium 1-(4-chloro-2-methylphenoxy)propan-2-yl hydrogen sulfate
SMILESCc1cc(Cl)ccc1OCC(C)OS(=O)(=O)O.[Na+]
InChIInChI=1S/C10H13ClO5S.Na/c1-7-5-9(11)3-4-10(7)15-6-8(2)16-17(12,13)14;/h3-5,8H,6H2,1-2H3,(H,12,13,14);/q;+1
InChIKeyPLEZQYIKDMRFSN-UHFFFAOYSA-N
XLogP-0.76
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.72
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-amine
CID 39110054
(2S)-1-amino-3-(4-chloro-2-methylphenoxy)propan-2-ol
CID 9159069
1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-one
CID 79396132
4-chloro-1-(4-chloro-2-methylphenoxy)butan-2-ol
CID 13120346
3-(4-chloro-2-methylphenoxy)-N'-hydroxy-2-methylpropanimidamide
CID 43368325
4-chloro-1-(2,2-diethoxyethoxy)-2-methylbenzene
CID 2777433
1-(4-chloro-2-methylphenoxy)-4-methylpentan-3-one
CID 92931875
4-chloro-2-methyl-1-(4-methylpentoxy)benzene
CID 151139968
sodium (4-chloro-2-methylphenyl) sulfate
CID 169436162
[(2R)-3-(4-chloro-2-methylphenoxy)-2-hydroxypropyl]-[2-(4-sulfamoylphenyl)ethyl]azanium
CID 2382053
methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-3-methylbutanoate
CID 43404158
2-methyl-1-(2-methylpropoxy)-4-methylsulfonylbenzene
CID 144952178

Frequently Asked Questions

What is the IUPAC name of sodium 1-(4-chloro-2-methylphenoxy)propan-2-yl hydrogen sulfate?
The IUPAC name of sodium 1-(4-chloro-2-methylphenoxy)propan-2-yl hydrogen sulfate (CID 157108260) is sodium 1-(4-chloro-2-methylphenoxy)propan-2-yl hydrogen sulfate.
What is the SMILES notation for sodium 1-(4-chloro-2-methylphenoxy)propan-2-yl hydrogen sulfate?
The canonical SMILES for sodium 1-(4-chloro-2-methylphenoxy)propan-2-yl hydrogen sulfate is Cc1cc(Cl)ccc1OCC(C)OS(=O)(=O)O.[Na+].
What is the InChIKey of sodium 1-(4-chloro-2-methylphenoxy)propan-2-yl hydrogen sulfate?
The InChIKey is PLEZQYIKDMRFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO5S.Na/c1-7-5-9(11)3-4-10(7)15-6-8(2)16-17(12,13)14;/h3-5,8H,6H2,1-2H3,(H,12,13,14);/q;+1.
What are the key properties of sodium 1-(4-chloro-2-methylphenoxy)propan-2-yl hydrogen sulfate?
sodium 1-(4-chloro-2-methylphenoxy)propan-2-yl hydrogen sulfate has a molecular weight of 303.72 g/mol, XLogP of -0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-(4-chloro-2-methylphenoxy)propan-2-yl hydrogen sulfate is sourced from PubChem (CID 157108260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).