(3-hydroxy-5-methylphenyl) 2,5-dichlorobenzenesulfonate

C13H10Cl2O4S — CID 11045855

IUPAC(3-hydroxy-5-methylphenyl) 2,5-dichlorobenzenesulfonate
SMILESCc1cc(O)cc(OS(=O)(=O)c2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C13H10Cl2O4S/c1-8-4-10(16)7-11(5-8)19-20(17,18)13-6-9(14)2-3-12(13)15/h2-7,16H,1H3
InChIKeyGLEZGPZCRDCAPE-UHFFFAOYSA-N
MW333.19 g/mol
LogP3.78
Rot. Bonds3

About (3-hydroxy-5-methylphenyl) 2,5-dichlorobenzenesulfonate

(3-hydroxy-5-methylphenyl) 2,5-dichlorobenzenesulfonate (PubChem CID 11045855) has the molecular formula C13H10Cl2O4S and a molecular weight of 333.19 g/mol. Its IUPAC name is (3-hydroxy-5-methylphenyl) 2,5-dichlorobenzenesulfonate.

Molecular Properties

Compound Name(3-hydroxy-5-methylphenyl) 2,5-dichlorobenzenesulfonate
PubChem CID11045855
Molecular FormulaC13H10Cl2O4S
Molecular Weight333.19 g/mol
Exact Mass331.97
IUPAC Name(3-hydroxy-5-methylphenyl) 2,5-dichlorobenzenesulfonate
SMILESCc1cc(O)cc(OS(=O)(=O)c2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C13H10Cl2O4S/c1-8-4-10(16)7-11(5-8)19-20(17,18)13-6-9(14)2-3-12(13)15/h2-7,16H,1H3
InChIKeyGLEZGPZCRDCAPE-UHFFFAOYSA-N
XLogP3.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-hydroxy-5-methylphenyl) 2,3-dichlorobenzenesulfonate
CID 10903724
(3-hydroxy-5-methylphenyl) 2-methoxybenzenesulfonate
CID 22722473
(3,4-diaminophenyl) 2,5-dichlorobenzenesulfonate
CID 21493519
(3-hydroxy-5-methylphenyl) 3-methylsulfonylbenzenesulfonate
CID 57307806
propan-2-yl 2,5-dichlorobenzenesulfonate
CID 87077321
chloromethyl (3-hydroxy-5-methylphenyl) sulfate
CID 139887072
N'-(2,5-dichlorophenyl)sulfonyl-2-(3-methylphenoxy)acetohydrazide
CID 8505751
3-(3-chloropropoxy)-5-methylphenol;[3-(3-chloropropoxy)-5-methylphenyl] benzenesulfonate
CID 158855454
[3-(3-aminooxypropoxy)-5-methylphenyl] 5-chloro-2-methoxybenzenesulfonate
CID 22722441
(2-ethoxyphenyl) 2,5-dichlorobenzenesulfonate
CID 26948914
(4-amino-3-nitrophenyl) 2,5-dichlorobenzenesulfonate
CID 15585522
barium(2+);2,5-dichlorobenzenesulfonic acid;hydride
CID 173437131

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-5-methylphenyl) 2,5-dichlorobenzenesulfonate?
The IUPAC name of (3-hydroxy-5-methylphenyl) 2,5-dichlorobenzenesulfonate (CID 11045855) is (3-hydroxy-5-methylphenyl) 2,5-dichlorobenzenesulfonate.
What is the SMILES notation for (3-hydroxy-5-methylphenyl) 2,5-dichlorobenzenesulfonate?
The canonical SMILES for (3-hydroxy-5-methylphenyl) 2,5-dichlorobenzenesulfonate is Cc1cc(O)cc(OS(=O)(=O)c2cc(Cl)ccc2Cl)c1.
What is the InChIKey of (3-hydroxy-5-methylphenyl) 2,5-dichlorobenzenesulfonate?
The InChIKey is GLEZGPZCRDCAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2O4S/c1-8-4-10(16)7-11(5-8)19-20(17,18)13-6-9(14)2-3-12(13)15/h2-7,16H,1H3.
What are the key properties of (3-hydroxy-5-methylphenyl) 2,5-dichlorobenzenesulfonate?
(3-hydroxy-5-methylphenyl) 2,5-dichlorobenzenesulfonate has a molecular weight of 333.19 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-5-methylphenyl) 2,5-dichlorobenzenesulfonate is sourced from PubChem (CID 11045855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).