3-methylphenol;sulfuric acid

C7H10O5S — CID 70180616

IUPAC3-methylphenol;sulfuric acid
SMILESCc1cccc(O)c1.O=S(=O)(O)O
InChIInChI=1S/C7H8O.H2O4S/c1-6-3-2-4-7(8)5-6;1-5(2,3)4/h2-5,8H,1H3;(H2,1,2,3,4)
InChIKeyBSYOWWQUEHGEEB-UHFFFAOYSA-N
MW206.22 g/mol
LogP1.05
Rot. Bonds

About 3-methylphenol;sulfuric acid

3-methylphenol;sulfuric acid (PubChem CID 70180616) has the molecular formula C7H10O5S and a molecular weight of 206.22 g/mol. Its IUPAC name is 3-methylphenol;sulfuric acid.

Molecular Properties

Compound Name3-methylphenol;sulfuric acid
PubChem CID70180616
Molecular FormulaC7H10O5S
Molecular Weight206.22 g/mol
Exact Mass206.02
IUPAC Name3-methylphenol;sulfuric acid
SMILESCc1cccc(O)c1.O=S(=O)(O)O
InChIInChI=1S/C7H8O.H2O4S/c1-6-3-2-4-7(8)5-6;1-5(2,3)4/h2-5,8H,1H3;(H2,1,2,3,4)
InChIKeyBSYOWWQUEHGEEB-UHFFFAOYSA-N
XLogP1.05
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 51.05
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

3-methylphenol
CID 67925627
sulfuric acid;1,3-xylene
CID 70361760
sodium 3-methylphenol
CID 21278687
carbanide;3-methylphenol;yttrium
CID 161376652
3-(3-methylphenyl)sulfonylphenol
CID 134285490
3-methylphenol;pentan-3-one
CID 174814011
3-methylphenol thiocyanate
CID 20976814
bis(4-methylaniline);3-methylphenol
CID 144604707
bis(3-methylaniline);sulfuric acid;dihydrate
CID 172789732
2,2-dimethylpropane;ethane;3-methylphenol;propane
CID 143588830
3-methylphenol;4-methylphenol;propane
CID 157147188
bis(cyclopenta-1,3-diene);3-methylphenol
CID 67864963

Frequently Asked Questions

What is the IUPAC name of 3-methylphenol;sulfuric acid?
The IUPAC name of 3-methylphenol;sulfuric acid (CID 70180616) is 3-methylphenol;sulfuric acid.
What is the SMILES notation for 3-methylphenol;sulfuric acid?
The canonical SMILES for 3-methylphenol;sulfuric acid is Cc1cccc(O)c1.O=S(=O)(O)O.
What is the InChIKey of 3-methylphenol;sulfuric acid?
The InChIKey is BSYOWWQUEHGEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O.H2O4S/c1-6-3-2-4-7(8)5-6;1-5(2,3)4/h2-5,8H,1H3;(H2,1,2,3,4).
What are the key properties of 3-methylphenol;sulfuric acid?
3-methylphenol;sulfuric acid has a molecular weight of 206.22 g/mol, XLogP of 1.05, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylphenol;sulfuric acid is sourced from PubChem (CID 70180616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).