3-acetyloxy-2-chloro-5-methyl-4-methylsulfonylbenzoic acid

C11H11ClO6S — CID 151228917

IUPAC3-acetyloxy-2-chloro-5-methyl-4-methylsulfonylbenzoic acid
SMILESCC(=O)Oc1c(Cl)c(C(=O)O)cc(C)c1S(C)(=O)=O
InChIInChI=1S/C11H11ClO6S/c1-5-4-7(11(14)15)8(12)9(18-6(2)13)10(5)19(3,16)17/h4H,1-3H3,(H,14,15)
InChIKeyNNVZFWCLIHQUGA-UHFFFAOYSA-N
MW306.72 g/mol
LogP1.68
Rot. Bonds3

About 3-acetyloxy-2-chloro-5-methyl-4-methylsulfonylbenzoic acid

3-acetyloxy-2-chloro-5-methyl-4-methylsulfonylbenzoic acid (PubChem CID 151228917) has the molecular formula C11H11ClO6S and a molecular weight of 306.72 g/mol. Its IUPAC name is 3-acetyloxy-2-chloro-5-methyl-4-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-acetyloxy-2-chloro-5-methyl-4-methylsulfonylbenzoic acid
PubChem CID151228917
Molecular FormulaC11H11ClO6S
Molecular Weight306.72 g/mol
Exact Mass306.00
IUPAC Name3-acetyloxy-2-chloro-5-methyl-4-methylsulfonylbenzoic acid
SMILESCC(=O)Oc1c(Cl)c(C(=O)O)cc(C)c1S(C)(=O)=O
InChIInChI=1S/C11H11ClO6S/c1-5-4-7(11(14)15)8(12)9(18-6(2)13)10(5)19(3,16)17/h4H,1-3H3,(H,14,15)
InChIKeyNNVZFWCLIHQUGA-UHFFFAOYSA-N
XLogP1.68
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.72
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-2-chloro-5-methyl-4-methylsulfonylbenzoic acid?
The IUPAC name of 3-acetyloxy-2-chloro-5-methyl-4-methylsulfonylbenzoic acid (CID 151228917) is 3-acetyloxy-2-chloro-5-methyl-4-methylsulfonylbenzoic acid.
What is the SMILES notation for 3-acetyloxy-2-chloro-5-methyl-4-methylsulfonylbenzoic acid?
The canonical SMILES for 3-acetyloxy-2-chloro-5-methyl-4-methylsulfonylbenzoic acid is CC(=O)Oc1c(Cl)c(C(=O)O)cc(C)c1S(C)(=O)=O.
What is the InChIKey of 3-acetyloxy-2-chloro-5-methyl-4-methylsulfonylbenzoic acid?
The InChIKey is NNVZFWCLIHQUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO6S/c1-5-4-7(11(14)15)8(12)9(18-6(2)13)10(5)19(3,16)17/h4H,1-3H3,(H,14,15).
What are the key properties of 3-acetyloxy-2-chloro-5-methyl-4-methylsulfonylbenzoic acid?
3-acetyloxy-2-chloro-5-methyl-4-methylsulfonylbenzoic acid has a molecular weight of 306.72 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-2-chloro-5-methyl-4-methylsulfonylbenzoic acid is sourced from PubChem (CID 151228917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).