2,4-dichloro-3-[[diethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid

C11H13Cl2NO3S — CID 118534024

IUPAC2,4-dichloro-3-[[diethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid
SMILESCCS(=O)(CC)=Nc1c(Cl)ccc(C(=O)O)c1Cl
InChIInChI=1S/C11H13Cl2NO3S/c1-3-18(17,4-2)14-10-8(12)6-5-7(9(10)13)11(15)16/h5-6H,3-4H2,1-2H3,(H,15,16)
InChIKeyVGYPNBIPBYKAGD-UHFFFAOYSA-N
MW310.20 g/mol
LogP3.83
Rot. Bonds4

About 2,4-dichloro-3-[[diethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid

2,4-dichloro-3-[[diethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid (PubChem CID 118534024) has the molecular formula C11H13Cl2NO3S and a molecular weight of 310.20 g/mol. Its IUPAC name is 2,4-dichloro-3-[[diethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid.

Molecular Properties

Compound Name2,4-dichloro-3-[[diethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid
PubChem CID118534024
Molecular FormulaC11H13Cl2NO3S
Molecular Weight310.20 g/mol
Exact Mass309.00
IUPAC Name2,4-dichloro-3-[[diethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid
SMILESCCS(=O)(CC)=Nc1c(Cl)ccc(C(=O)O)c1Cl
InChIInChI=1S/C11H13Cl2NO3S/c1-3-18(17,4-2)14-10-8(12)6-5-7(9(10)13)11(15)16/h5-6H,3-4H2,1-2H3,(H,15,16)
InChIKeyVGYPNBIPBYKAGD-UHFFFAOYSA-N
XLogP3.83
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-3-[[diethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid?
The IUPAC name of 2,4-dichloro-3-[[diethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid (CID 118534024) is 2,4-dichloro-3-[[diethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid.
What is the SMILES notation for 2,4-dichloro-3-[[diethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid?
The canonical SMILES for 2,4-dichloro-3-[[diethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid is CCS(=O)(CC)=Nc1c(Cl)ccc(C(=O)O)c1Cl.
What is the InChIKey of 2,4-dichloro-3-[[diethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid?
The InChIKey is VGYPNBIPBYKAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO3S/c1-3-18(17,4-2)14-10-8(12)6-5-7(9(10)13)11(15)16/h5-6H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 2,4-dichloro-3-[[diethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid?
2,4-dichloro-3-[[diethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid has a molecular weight of 310.20 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-3-[[diethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid is sourced from PubChem (CID 118534024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).