carbonic acid;methyl 2-hydroxybenzoate;phenyl hydrogen carbonate

C16H16O9 — CID 159882393

IUPACcarbonic acid;methyl 2-hydroxybenzoate;phenyl hydrogen carbonate
SMILESCOC(=O)c1ccccc1O.O=C(O)O.O=C(O)Oc1ccccc1
InChIInChI=1S/C8H8O3.C7H6O3.CH2O3/c1-11-8(10)6-4-2-3-5-7(6)9;8-7(9)10-6-4-2-1-3-5-6;2-1(3)4/h2-5,9H,1H3;1-5H,(H,8,9);(H2,2,3,4)
InChIKeyNTRMBPFMCJVKOF-UHFFFAOYSA-N
MW352.30 g/mol
LogP3.14
Rot. Bonds2

About carbonic acid;methyl 2-hydroxybenzoate;phenyl hydrogen carbonate

carbonic acid;methyl 2-hydroxybenzoate;phenyl hydrogen carbonate (PubChem CID 159882393) has the molecular formula C16H16O9 and a molecular weight of 352.30 g/mol. Its IUPAC name is carbonic acid;methyl 2-hydroxybenzoate;phenyl hydrogen carbonate.

Molecular Properties

Compound Namecarbonic acid;methyl 2-hydroxybenzoate;phenyl hydrogen carbonate
PubChem CID159882393
Molecular FormulaC16H16O9
Molecular Weight352.30 g/mol
Exact Mass352.08
IUPAC Namecarbonic acid;methyl 2-hydroxybenzoate;phenyl hydrogen carbonate
SMILESCOC(=O)c1ccccc1O.O=C(O)O.O=C(O)Oc1ccccc1
InChIInChI=1S/C8H8O3.C7H6O3.CH2O3/c1-11-8(10)6-4-2-3-5-7(6)9;8-7(9)10-6-4-2-1-3-5-6;2-1(3)4/h2-5,9H,1H3;1-5H,(H,8,9);(H2,2,3,4)
InChIKeyNTRMBPFMCJVKOF-UHFFFAOYSA-N
XLogP3.14
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

lithium;hydride;methyl 2-hydroxybenzoate
CID 173284844
sodium;hydride;methyl 2-hydroxybenzoate
CID 173007756
methyl 2-hydroxybenzoate;urea
CID 174888687
formaldehyde;phenyl 2-hydroxybenzoate
CID 70193884
2-hydroxybenzoic acid;phenyl 2-hydroxybenzoate;phenylmercury
CID 174770539
methyl 2-hydroxybenzoate;phenylhydrazine
CID 159763478
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-hydroxybenzoate;pyrimidine
CID 157250950
phenol;phenyl hydrogen carbonate
CID 23470013
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
2-O,3-O,4-O,5-O-tetramethyl 1-O-phenyl benzene-1,2,3,4,5-pentacarboxylate
CID 45113312
2-methoxybenzoic acid;phenyl hydrogen carbonate
CID 66629291

Frequently Asked Questions

What is the IUPAC name of carbonic acid;methyl 2-hydroxybenzoate;phenyl hydrogen carbonate?
The IUPAC name of carbonic acid;methyl 2-hydroxybenzoate;phenyl hydrogen carbonate (CID 159882393) is carbonic acid;methyl 2-hydroxybenzoate;phenyl hydrogen carbonate.
What is the SMILES notation for carbonic acid;methyl 2-hydroxybenzoate;phenyl hydrogen carbonate?
The canonical SMILES for carbonic acid;methyl 2-hydroxybenzoate;phenyl hydrogen carbonate is COC(=O)c1ccccc1O.O=C(O)O.O=C(O)Oc1ccccc1.
What is the InChIKey of carbonic acid;methyl 2-hydroxybenzoate;phenyl hydrogen carbonate?
The InChIKey is NTRMBPFMCJVKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3.C7H6O3.CH2O3/c1-11-8(10)6-4-2-3-5-7(6)9;8-7(9)10-6-4-2-1-3-5-6;2-1(3)4/h2-5,9H,1H3;1-5H,(H,8,9);(H2,2,3,4).
What are the key properties of carbonic acid;methyl 2-hydroxybenzoate;phenyl hydrogen carbonate?
carbonic acid;methyl 2-hydroxybenzoate;phenyl hydrogen carbonate has a molecular weight of 352.30 g/mol, XLogP of 3.14, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;methyl 2-hydroxybenzoate;phenyl hydrogen carbonate is sourced from PubChem (CID 159882393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).