3-chloro-4,5-bis(hydroxymethyl)benzoic acid

C9H9ClO4 — CID 90442235

IUPAC3-chloro-4,5-bis(hydroxymethyl)benzoic acid
SMILESO=C(O)c1cc(Cl)c(CO)c(CO)c1
InChIInChI=1S/C9H9ClO4/c10-8-2-5(9(13)14)1-6(3-11)7(8)4-12/h1-2,11-12H,3-4H2,(H,13,14)
InChIKeyYTEDAVIAZOERPX-UHFFFAOYSA-N
MW216.62 g/mol
LogP1.02
Rot. Bonds3

About 3-chloro-4,5-bis(hydroxymethyl)benzoic acid

3-chloro-4,5-bis(hydroxymethyl)benzoic acid (PubChem CID 90442235) has the molecular formula C9H9ClO4 and a molecular weight of 216.62 g/mol. Its IUPAC name is 3-chloro-4,5-bis(hydroxymethyl)benzoic acid.

Molecular Properties

Compound Name3-chloro-4,5-bis(hydroxymethyl)benzoic acid
PubChem CID90442235
Molecular FormulaC9H9ClO4
Molecular Weight216.62 g/mol
Exact Mass216.02
IUPAC Name3-chloro-4,5-bis(hydroxymethyl)benzoic acid
SMILESO=C(O)c1cc(Cl)c(CO)c(CO)c1
InChIInChI=1S/C9H9ClO4/c10-8-2-5(9(13)14)1-6(3-11)7(8)4-12/h1-2,11-12H,3-4H2,(H,13,14)
InChIKeyYTEDAVIAZOERPX-UHFFFAOYSA-N
XLogP1.02
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.62
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4,5-bis(hydroxymethyl)benzoic acid?
The IUPAC name of 3-chloro-4,5-bis(hydroxymethyl)benzoic acid (CID 90442235) is 3-chloro-4,5-bis(hydroxymethyl)benzoic acid.
What is the SMILES notation for 3-chloro-4,5-bis(hydroxymethyl)benzoic acid?
The canonical SMILES for 3-chloro-4,5-bis(hydroxymethyl)benzoic acid is O=C(O)c1cc(Cl)c(CO)c(CO)c1.
What is the InChIKey of 3-chloro-4,5-bis(hydroxymethyl)benzoic acid?
The InChIKey is YTEDAVIAZOERPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO4/c10-8-2-5(9(13)14)1-6(3-11)7(8)4-12/h1-2,11-12H,3-4H2,(H,13,14).
What are the key properties of 3-chloro-4,5-bis(hydroxymethyl)benzoic acid?
3-chloro-4,5-bis(hydroxymethyl)benzoic acid has a molecular weight of 216.62 g/mol, XLogP of 1.02, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4,5-bis(hydroxymethyl)benzoic acid is sourced from PubChem (CID 90442235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).