benzene-1,3-diol;benzoic acid

C20H18O6 — CID 53446063

IUPACbenzene-1,3-diol;benzoic acid
SMILESO=C(O)c1ccccc1.O=C(O)c1ccccc1.Oc1cccc(O)c1
InChIInChI=1S/2C7H6O2.C6H6O2/c2*8-7(9)6-4-2-1-3-5-6;7-5-2-1-3-6(8)4-5/h2*1-5H,(H,8,9);1-4,7-8H
InChIKeyPOAUPAHDCPNQBF-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.87
Rot. Bonds2

About benzene-1,3-diol;benzoic acid

benzene-1,3-diol;benzoic acid (PubChem CID 53446063) has the molecular formula C20H18O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is benzene-1,3-diol;benzoic acid.

Molecular Properties

Compound Namebenzene-1,3-diol;benzoic acid
PubChem CID53446063
Molecular FormulaC20H18O6
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Namebenzene-1,3-diol;benzoic acid
SMILESO=C(O)c1ccccc1.O=C(O)c1ccccc1.Oc1cccc(O)c1
InChIInChI=1S/2C7H6O2.C6H6O2/c2*8-7(9)6-4-2-1-3-5-6;7-5-2-1-3-6(8)4-5/h2*1-5H,(H,8,9);1-4,7-8H
InChIKeyPOAUPAHDCPNQBF-UHFFFAOYSA-N
XLogP3.87
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

benzene-1,3,5-triol;benzoic acid
CID 71381756
CID 174830791
CID 174830791
CID 66671873
CID 66671873
3-hydroxybenzoic acid;hydrochloride
CID 118389750
benzene-1,4-diol;benzoic acid
CID 67019242
benzene-1,3-diol;3-methylbenzoic acid
CID 174723405
benzene-1,2,4-triol;benzoic acid
CID 161265651
benzoic acid;λ2-plumbane
CID 174927932
benzene-1,3-diol;phenol
CID 23218590
benzoic acid;zirconium
CID 173089080
benzoic acid;trihydrate
CID 157398339
benzoic acid;chromium
CID 139063467

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-diol;benzoic acid?
The IUPAC name of benzene-1,3-diol;benzoic acid (CID 53446063) is benzene-1,3-diol;benzoic acid.
What is the SMILES notation for benzene-1,3-diol;benzoic acid?
The canonical SMILES for benzene-1,3-diol;benzoic acid is O=C(O)c1ccccc1.O=C(O)c1ccccc1.Oc1cccc(O)c1.
What is the InChIKey of benzene-1,3-diol;benzoic acid?
The InChIKey is POAUPAHDCPNQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6O2.C6H6O2/c2*8-7(9)6-4-2-1-3-5-6;7-5-2-1-3-6(8)4-5/h2*1-5H,(H,8,9);1-4,7-8H.
What are the key properties of benzene-1,3-diol;benzoic acid?
benzene-1,3-diol;benzoic acid has a molecular weight of 354.36 g/mol, XLogP of 3.87, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-diol;benzoic acid is sourced from PubChem (CID 53446063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).