3-tert-butyl-6-chloro-2-hydroxybenzoic acid

C11H13ClO3 — CID 57432754

IUPAC3-tert-butyl-6-chloro-2-hydroxybenzoic acid
SMILESCC(C)(C)c1ccc(Cl)c(C(=O)O)c1O
InChIInChI=1S/C11H13ClO3/c1-11(2,3)6-4-5-7(12)8(9(6)13)10(14)15/h4-5,13H,1-3H3,(H,14,15)
InChIKeyIPFVFQYHKRNHAK-UHFFFAOYSA-N
MW228.67 g/mol
LogP3.04
Rot. Bonds1

About 3-tert-butyl-6-chloro-2-hydroxybenzoic acid

3-tert-butyl-6-chloro-2-hydroxybenzoic acid (PubChem CID 57432754) has the molecular formula C11H13ClO3 and a molecular weight of 228.67 g/mol. Its IUPAC name is 3-tert-butyl-6-chloro-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-tert-butyl-6-chloro-2-hydroxybenzoic acid
PubChem CID57432754
Molecular FormulaC11H13ClO3
Molecular Weight228.67 g/mol
Exact Mass228.06
IUPAC Name3-tert-butyl-6-chloro-2-hydroxybenzoic acid
SMILESCC(C)(C)c1ccc(Cl)c(C(=O)O)c1O
InChIInChI=1S/C11H13ClO3/c1-11(2,3)6-4-5-7(12)8(9(6)13)10(14)15/h4-5,13H,1-3H3,(H,14,15)
InChIKeyIPFVFQYHKRNHAK-UHFFFAOYSA-N
XLogP3.04
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.67
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-chloro-2-hydroxybenzoic acid?
The IUPAC name of 3-tert-butyl-6-chloro-2-hydroxybenzoic acid (CID 57432754) is 3-tert-butyl-6-chloro-2-hydroxybenzoic acid.
What is the SMILES notation for 3-tert-butyl-6-chloro-2-hydroxybenzoic acid?
The canonical SMILES for 3-tert-butyl-6-chloro-2-hydroxybenzoic acid is CC(C)(C)c1ccc(Cl)c(C(=O)O)c1O.
What is the InChIKey of 3-tert-butyl-6-chloro-2-hydroxybenzoic acid?
The InChIKey is IPFVFQYHKRNHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3/c1-11(2,3)6-4-5-7(12)8(9(6)13)10(14)15/h4-5,13H,1-3H3,(H,14,15).
What are the key properties of 3-tert-butyl-6-chloro-2-hydroxybenzoic acid?
3-tert-butyl-6-chloro-2-hydroxybenzoic acid has a molecular weight of 228.67 g/mol, XLogP of 3.04, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-chloro-2-hydroxybenzoic acid is sourced from PubChem (CID 57432754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).