3,5-dichloro-4-dimethoxyphosphinothioyloxybenzoic acid

C9H9Cl2O5PS — CID 139596043

IUPAC3,5-dichloro-4-dimethoxyphosphinothioyloxybenzoic acid
SMILESCOP(=S)(OC)Oc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C9H9Cl2O5PS/c1-14-17(18,15-2)16-8-6(10)3-5(9(12)13)4-7(8)11/h3-4H,1-2H3,(H,12,13)
InChIKeyMGZKLCLLOAEBLB-UHFFFAOYSA-N
MW331.11 g/mol
LogP3.59
Rot. Bonds5

About 3,5-dichloro-4-dimethoxyphosphinothioyloxybenzoic acid

3,5-dichloro-4-dimethoxyphosphinothioyloxybenzoic acid (PubChem CID 139596043) has the molecular formula C9H9Cl2O5PS and a molecular weight of 331.11 g/mol. Its IUPAC name is 3,5-dichloro-4-dimethoxyphosphinothioyloxybenzoic acid.

Molecular Properties

Compound Name3,5-dichloro-4-dimethoxyphosphinothioyloxybenzoic acid
PubChem CID139596043
Molecular FormulaC9H9Cl2O5PS
Molecular Weight331.11 g/mol
Exact Mass329.93
IUPAC Name3,5-dichloro-4-dimethoxyphosphinothioyloxybenzoic acid
SMILESCOP(=S)(OC)Oc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C9H9Cl2O5PS/c1-14-17(18,15-2)16-8-6(10)3-5(9(12)13)4-7(8)11/h3-4H,1-2H3,(H,12,13)
InChIKeyMGZKLCLLOAEBLB-UHFFFAOYSA-N
XLogP3.59
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.11
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-dimethoxyphosphinothioyloxybenzoic acid?
The IUPAC name of 3,5-dichloro-4-dimethoxyphosphinothioyloxybenzoic acid (CID 139596043) is 3,5-dichloro-4-dimethoxyphosphinothioyloxybenzoic acid.
What is the SMILES notation for 3,5-dichloro-4-dimethoxyphosphinothioyloxybenzoic acid?
The canonical SMILES for 3,5-dichloro-4-dimethoxyphosphinothioyloxybenzoic acid is COP(=S)(OC)Oc1c(Cl)cc(C(=O)O)cc1Cl.
What is the InChIKey of 3,5-dichloro-4-dimethoxyphosphinothioyloxybenzoic acid?
The InChIKey is MGZKLCLLOAEBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2O5PS/c1-14-17(18,15-2)16-8-6(10)3-5(9(12)13)4-7(8)11/h3-4H,1-2H3,(H,12,13).
What are the key properties of 3,5-dichloro-4-dimethoxyphosphinothioyloxybenzoic acid?
3,5-dichloro-4-dimethoxyphosphinothioyloxybenzoic acid has a molecular weight of 331.11 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-dimethoxyphosphinothioyloxybenzoic acid is sourced from PubChem (CID 139596043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).