2,3-dimethylphenol;sulfuric acid

C8H12O5S — CID 70184177

IUPAC2,3-dimethylphenol;sulfuric acid
SMILESCc1cccc(O)c1C.O=S(=O)(O)O
InChIInChI=1S/C8H10O.H2O4S/c1-6-4-3-5-8(9)7(6)2;1-5(2,3)4/h3-5,9H,1-2H3;(H2,1,2,3,4)
InChIKeySZMOZJVNTVWYEG-UHFFFAOYSA-N
MW220.25 g/mol
LogP1.36
Rot. Bonds

About 2,3-dimethylphenol;sulfuric acid

2,3-dimethylphenol;sulfuric acid (PubChem CID 70184177) has the molecular formula C8H12O5S and a molecular weight of 220.25 g/mol. Its IUPAC name is 2,3-dimethylphenol;sulfuric acid.

Molecular Properties

Compound Name2,3-dimethylphenol;sulfuric acid
PubChem CID70184177
Molecular FormulaC8H12O5S
Molecular Weight220.25 g/mol
Exact Mass220.04
IUPAC Name2,3-dimethylphenol;sulfuric acid
SMILESCc1cccc(O)c1C.O=S(=O)(O)O
InChIInChI=1S/C8H10O.H2O4S/c1-6-4-3-5-8(9)7(6)2;1-5(2,3)4/h3-5,9H,1-2H3;(H2,1,2,3,4)
InChIKeySZMOZJVNTVWYEG-UHFFFAOYSA-N
XLogP1.36
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 174478108
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2,3-dimethylbenzenesulfonic acid;hydrobromide
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CID 174895721
CID 173308144
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CID 139200813
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CID 67827029
benzene-1,2,3-triol;sulfuric acid
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benzene-1,2,3-triol;tris(2-methylbenzenesulfonic acid)
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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylphenol;sulfuric acid?
The IUPAC name of 2,3-dimethylphenol;sulfuric acid (CID 70184177) is 2,3-dimethylphenol;sulfuric acid.
What is the SMILES notation for 2,3-dimethylphenol;sulfuric acid?
The canonical SMILES for 2,3-dimethylphenol;sulfuric acid is Cc1cccc(O)c1C.O=S(=O)(O)O.
What is the InChIKey of 2,3-dimethylphenol;sulfuric acid?
The InChIKey is SZMOZJVNTVWYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O.H2O4S/c1-6-4-3-5-8(9)7(6)2;1-5(2,3)4/h3-5,9H,1-2H3;(H2,1,2,3,4).
What are the key properties of 2,3-dimethylphenol;sulfuric acid?
2,3-dimethylphenol;sulfuric acid has a molecular weight of 220.25 g/mol, XLogP of 1.36, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylphenol;sulfuric acid is sourced from PubChem (CID 70184177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).