phenol;hydrate

C6H8O2 — CID 18417210

IUPACphenol;hydrate
SMILESO.Oc1ccccc1
InChIInChI=1S/C6H6O.H2O/c7-6-4-2-1-3-5-6;/h1-5,7H;1H2
InChIKeyKSSNXJHPEFVKHY-UHFFFAOYSA-N
MW112.13 g/mol
LogP0.57
Rot. Bonds

About phenol;hydrate

phenol;hydrate (PubChem CID 18417210) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is phenol;hydrate.

Molecular Properties

Compound Namephenol;hydrate
PubChem CID18417210
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Namephenol;hydrate
SMILESO.Oc1ccccc1
InChIInChI=1S/C6H6O.H2O/c7-6-4-2-1-3-5-6;/h1-5,7H;1H2
InChIKeyKSSNXJHPEFVKHY-UHFFFAOYSA-N
XLogP0.57
TPSA51.73 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of phenol;hydrate?
The IUPAC name of phenol;hydrate (CID 18417210) is phenol;hydrate.
What is the SMILES notation for phenol;hydrate?
The canonical SMILES for phenol;hydrate is O.Oc1ccccc1.
What is the InChIKey of phenol;hydrate?
The InChIKey is KSSNXJHPEFVKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O.H2O/c7-6-4-2-1-3-5-6;/h1-5,7H;1H2.
What are the key properties of phenol;hydrate?
phenol;hydrate has a molecular weight of 112.13 g/mol, XLogP of 0.57, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for phenol;hydrate is sourced from PubChem (CID 18417210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).