benzoic acid;trihydrate

C14H18O7 — CID 157398339

IUPACbenzoic acid;trihydrate
SMILESO.O.O.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/2C7H6O2.3H2O/c2*8-7(9)6-4-2-1-3-5-6;;;/h2*1-5H,(H,8,9);3*1H2
InChIKeyBMVQOKKMUGVVMW-UHFFFAOYSA-N
MW298.29 g/mol
LogP0.30
Rot. Bonds2

About benzoic acid;trihydrate

benzoic acid;trihydrate (PubChem CID 157398339) has the molecular formula C14H18O7 and a molecular weight of 298.29 g/mol. Its IUPAC name is benzoic acid;trihydrate.

Molecular Properties

Compound Namebenzoic acid;trihydrate
PubChem CID157398339
Molecular FormulaC14H18O7
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Namebenzoic acid;trihydrate
SMILESO.O.O.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/2C7H6O2.3H2O/c2*8-7(9)6-4-2-1-3-5-6;;;/h2*1-5H,(H,8,9);3*1H2
InChIKeyBMVQOKKMUGVVMW-UHFFFAOYSA-N
XLogP0.30
TPSA169.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;trihydrate?
The IUPAC name of benzoic acid;trihydrate (CID 157398339) is benzoic acid;trihydrate.
What is the SMILES notation for benzoic acid;trihydrate?
The canonical SMILES for benzoic acid;trihydrate is O.O.O.O=C(O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;trihydrate?
The InChIKey is BMVQOKKMUGVVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6O2.3H2O/c2*8-7(9)6-4-2-1-3-5-6;;;/h2*1-5H,(H,8,9);3*1H2.
What are the key properties of benzoic acid;trihydrate?
benzoic acid;trihydrate has a molecular weight of 298.29 g/mol, XLogP of 0.30, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;trihydrate is sourced from PubChem (CID 157398339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).