(2-methylphenyl) hydrogen sulfate

C7H8O4S — CID 11615528

IUPAC(2-methylphenyl) hydrogen sulfate
SMILESCc1ccccc1OS(=O)(=O)O
InChIInChI=1S/C7H8O4S/c1-6-4-2-3-5-7(6)11-12(8,9)10/h2-5H,1H3,(H,8,9,10)
InChIKeyCYGSXDXRHXMAOV-UHFFFAOYSA-N
MW188.20 g/mol
LogP1.18
Rot. Bonds2

About (2-methylphenyl) hydrogen sulfate

(2-methylphenyl) hydrogen sulfate (PubChem CID 11615528) has the molecular formula C7H8O4S and a molecular weight of 188.20 g/mol. Its IUPAC name is (2-methylphenyl) hydrogen sulfate.

Molecular Properties

Compound Name(2-methylphenyl) hydrogen sulfate
PubChem CID11615528
Molecular FormulaC7H8O4S
Molecular Weight188.20 g/mol
Exact Mass188.01
IUPAC Name(2-methylphenyl) hydrogen sulfate
SMILESCc1ccccc1OS(=O)(=O)O
InChIInChI=1S/C7H8O4S/c1-6-4-2-3-5-7(6)11-12(8,9)10/h2-5H,1H3,(H,8,9,10)
InChIKeyCYGSXDXRHXMAOV-UHFFFAOYSA-N
XLogP1.18
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

O-Cresol
CID 335
2-Ethylphenol
CID 6997
P-Cresol sulfate
CID 4615423
2-Propylphenol
CID 12570
2-Allylphenol
CID 15624
Phenol sulfate
CID 74426
Sodium cresylate
CID 23681054
2-Ethenylphenol
CID 135442
2-Propenylphenol
CID 93029
Thymol sulfate
CID 12456386
2-(3-Methyl-2-buten-1-yl)phenol
CID 70787
2-Butylphenol
CID 18515

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) hydrogen sulfate?
The IUPAC name of (2-methylphenyl) hydrogen sulfate (CID 11615528) is (2-methylphenyl) hydrogen sulfate.
What is the SMILES notation for (2-methylphenyl) hydrogen sulfate?
The canonical SMILES for (2-methylphenyl) hydrogen sulfate is Cc1ccccc1OS(=O)(=O)O.
What is the InChIKey of (2-methylphenyl) hydrogen sulfate?
The InChIKey is CYGSXDXRHXMAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4S/c1-6-4-2-3-5-7(6)11-12(8,9)10/h2-5H,1H3,(H,8,9,10).
What are the key properties of (2-methylphenyl) hydrogen sulfate?
(2-methylphenyl) hydrogen sulfate has a molecular weight of 188.20 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) hydrogen sulfate is sourced from PubChem (CID 11615528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).