benzene;carbonic acid

C9H12O9 — CID 67492984

IUPACbenzene;carbonic acid
SMILESO=C(O)O.O=C(O)O.O=C(O)O.c1ccccc1
InChIInChI=1S/C6H6.3CH2O3/c1-2-4-6-5-3-1;3*2-1(3)4/h1-6H;3*(H2,2,3,4)
InChIKeyJIKPAINLNRGSIP-UHFFFAOYSA-N
MW264.19 g/mol
LogP2.35
Rot. Bonds

About benzene;carbonic acid

benzene;carbonic acid (PubChem CID 67492984) has the molecular formula C9H12O9 and a molecular weight of 264.19 g/mol. Its IUPAC name is benzene;carbonic acid.

Molecular Properties

Compound Namebenzene;carbonic acid
PubChem CID67492984
Molecular FormulaC9H12O9
Molecular Weight264.19 g/mol
Exact Mass264.05
IUPAC Namebenzene;carbonic acid
SMILESO=C(O)O.O=C(O)O.O=C(O)O.c1ccccc1
InChIInChI=1S/C6H6.3CH2O3/c1-2-4-6-5-3-1;3*2-1(3)4/h1-6H;3*(H2,2,3,4)
InChIKeyJIKPAINLNRGSIP-UHFFFAOYSA-N
XLogP2.35
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.19
LogP ≤ 52.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzene;carbonic acid?
The IUPAC name of benzene;carbonic acid (CID 67492984) is benzene;carbonic acid.
What is the SMILES notation for benzene;carbonic acid?
The canonical SMILES for benzene;carbonic acid is O=C(O)O.O=C(O)O.O=C(O)O.c1ccccc1.
What is the InChIKey of benzene;carbonic acid?
The InChIKey is JIKPAINLNRGSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.3CH2O3/c1-2-4-6-5-3-1;3*2-1(3)4/h1-6H;3*(H2,2,3,4).
What are the key properties of benzene;carbonic acid?
benzene;carbonic acid has a molecular weight of 264.19 g/mol, XLogP of 2.35, 0 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;carbonic acid is sourced from PubChem (CID 67492984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).