(2-hydroxy-4-methylphenyl) hydrogen sulfate

C7H8O5S — CID 54104170

IUPAC(2-hydroxy-4-methylphenyl) hydrogen sulfate
SMILESCc1ccc(OS(=O)(=O)O)c(O)c1
InChIInChI=1S/C7H8O5S/c1-5-2-3-7(6(8)4-5)12-13(9,10)11/h2-4,8H,1H3,(H,9,10,11)
InChIKeyNCOMUGOPQPRVSE-UHFFFAOYSA-N
MW204.20 g/mol
LogP0.88
Rot. Bonds2

About (2-hydroxy-4-methylphenyl) hydrogen sulfate

(2-hydroxy-4-methylphenyl) hydrogen sulfate (PubChem CID 54104170) has the molecular formula C7H8O5S and a molecular weight of 204.20 g/mol. Its IUPAC name is (2-hydroxy-4-methylphenyl) hydrogen sulfate.

Molecular Properties

Compound Name(2-hydroxy-4-methylphenyl) hydrogen sulfate
PubChem CID54104170
Molecular FormulaC7H8O5S
Molecular Weight204.20 g/mol
Exact Mass204.01
IUPAC Name(2-hydroxy-4-methylphenyl) hydrogen sulfate
SMILESCc1ccc(OS(=O)(=O)O)c(O)c1
InChIInChI=1S/C7H8O5S/c1-5-2-3-7(6(8)4-5)12-13(9,10)11/h2-4,8H,1H3,(H,9,10,11)
InChIKeyNCOMUGOPQPRVSE-UHFFFAOYSA-N
XLogP0.88
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.20
LogP ≤ 50.88
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

(4-methyl-2-phenylphenyl) hydrogen sulfate
CID 68929282
(2-hydroxy-4-methylphenyl) formate
CID 58909986
methyl 3-(3-hydroxy-4-sulfooxyphenyl)prop-2-enoate
CID 71376777
2-aminooxy-5-methylphenol;ethane
CID 144810580
[4-(1,2-dihydroxyethyl)-2-hydroxyphenyl] hydrogen sulfate
CID 22833570
[2-hydroxy-4-[2-(methylamino)propyl]phenyl] hydrogen sulfate
CID 131846565
[2-hydroxy-4-[(1S)-1-hydroxy-2-(methylamino)ethyl]phenyl] hydrogen sulfate
CID 53471836
(2,5-dihydroxyphenyl) hydrogen sulfate
CID 172879978
dipotassium;hydride;2-(4-methyl-2-sulfooxyphenyl)propanoic acid
CID 173425891
[2-hydroxy-5-(methylamino)phenyl] hydrogen sulfate
CID 70399489
sulfuric acid;1,3-xylene
CID 70361760
5-methyl-2-[(3-methylphenyl)methoxy]phenol
CID 82051938

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-4-methylphenyl) hydrogen sulfate?
The IUPAC name of (2-hydroxy-4-methylphenyl) hydrogen sulfate (CID 54104170) is (2-hydroxy-4-methylphenyl) hydrogen sulfate.
What is the SMILES notation for (2-hydroxy-4-methylphenyl) hydrogen sulfate?
The canonical SMILES for (2-hydroxy-4-methylphenyl) hydrogen sulfate is Cc1ccc(OS(=O)(=O)O)c(O)c1.
What is the InChIKey of (2-hydroxy-4-methylphenyl) hydrogen sulfate?
The InChIKey is NCOMUGOPQPRVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O5S/c1-5-2-3-7(6(8)4-5)12-13(9,10)11/h2-4,8H,1H3,(H,9,10,11).
What are the key properties of (2-hydroxy-4-methylphenyl) hydrogen sulfate?
(2-hydroxy-4-methylphenyl) hydrogen sulfate has a molecular weight of 204.20 g/mol, XLogP of 0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-4-methylphenyl) hydrogen sulfate is sourced from PubChem (CID 54104170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).