chloromethyl (3-hydroxy-5-methylphenyl) sulfate

C8H9ClO5S — CID 139887072

IUPACchloromethyl (3-hydroxy-5-methylphenyl) sulfate
SMILESCc1cc(O)cc(OS(=O)(=O)OCCl)c1
InChIInChI=1S/C8H9ClO5S/c1-6-2-7(10)4-8(3-6)14-15(11,12)13-5-9/h2-4,10H,5H2,1H3
InChIKeyJCLOPEQNKGYDBN-UHFFFAOYSA-N
MW252.67 g/mol
LogP1.54
Rot. Bonds4

About chloromethyl (3-hydroxy-5-methylphenyl) sulfate

chloromethyl (3-hydroxy-5-methylphenyl) sulfate (PubChem CID 139887072) has the molecular formula C8H9ClO5S and a molecular weight of 252.67 g/mol. Its IUPAC name is chloromethyl (3-hydroxy-5-methylphenyl) sulfate.

Molecular Properties

Compound Namechloromethyl (3-hydroxy-5-methylphenyl) sulfate
PubChem CID139887072
Molecular FormulaC8H9ClO5S
Molecular Weight252.67 g/mol
Exact Mass251.99
IUPAC Namechloromethyl (3-hydroxy-5-methylphenyl) sulfate
SMILESCc1cc(O)cc(OS(=O)(=O)OCCl)c1
InChIInChI=1S/C8H9ClO5S/c1-6-2-7(10)4-8(3-6)14-15(11,12)13-5-9/h2-4,10H,5H2,1H3
InChIKeyJCLOPEQNKGYDBN-UHFFFAOYSA-N
XLogP1.54
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.67
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze chloromethyl (3-hydroxy-5-methylphenyl) sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-hydroxy-5-methylphenyl) pentadecane-1-sulfonate
CID 101326896
(3-hydroxy-5-methylphenyl) 2,3-dichlorobenzenesulfonate
CID 10903724
(3-hydroxy-5-methylphenyl) 2,5-dichlorobenzenesulfonate
CID 11045855
3-(3-chloropropoxy)-5-methylphenol;[3-(3-chloropropoxy)-5-methylphenyl] benzenesulfonate
CID 158855454
(3-hydroxy-5-methylphenyl) 2-methoxybenzenesulfonate
CID 22722473
(3-hydroxy-5-methylphenyl) 3-methylsulfonylbenzenesulfonate
CID 57307806
3-methyl-5-pent-2-en-3-yloxyphenol
CID 173205887
(3-hydroxy-5-sulfooxyphenyl) hydrogen sulfate
CID 15126362
[3-methyl-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 87426255
ethyl 2-(3-hydroxy-5-methylphenoxy)acetate
CID 90066634
2-(3-hydroxy-5-methylphenoxy)-N,N-dimethylacetamide
CID 19856163
(3,5-dihydroxyphenyl) sulfate
CID 171119883

Frequently Asked Questions

What is the IUPAC name of chloromethyl (3-hydroxy-5-methylphenyl) sulfate?
The IUPAC name of chloromethyl (3-hydroxy-5-methylphenyl) sulfate (CID 139887072) is chloromethyl (3-hydroxy-5-methylphenyl) sulfate.
What is the SMILES notation for chloromethyl (3-hydroxy-5-methylphenyl) sulfate?
The canonical SMILES for chloromethyl (3-hydroxy-5-methylphenyl) sulfate is Cc1cc(O)cc(OS(=O)(=O)OCCl)c1.
What is the InChIKey of chloromethyl (3-hydroxy-5-methylphenyl) sulfate?
The InChIKey is JCLOPEQNKGYDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO5S/c1-6-2-7(10)4-8(3-6)14-15(11,12)13-5-9/h2-4,10H,5H2,1H3.
What are the key properties of chloromethyl (3-hydroxy-5-methylphenyl) sulfate?
chloromethyl (3-hydroxy-5-methylphenyl) sulfate has a molecular weight of 252.67 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl (3-hydroxy-5-methylphenyl) sulfate is sourced from PubChem (CID 139887072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).