ethyl 6-amino-2,4-difluoro-3-methylsulfonylbenzoate

C10H11F2NO4S — CID 63010942

IUPACethyl 6-amino-2,4-difluoro-3-methylsulfonylbenzoate
SMILESCCOC(=O)c1c(N)cc(F)c(S(C)(=O)=O)c1F
InChIInChI=1S/C10H11F2NO4S/c1-3-17-10(14)7-6(13)4-5(11)9(8(7)12)18(2,15)16/h4H,3,13H2,1-2H3
InChIKeyNVKVNSVLEIHLRP-UHFFFAOYSA-N
MW279.26 g/mol
LogP1.13
Rot. Bonds3

About ethyl 6-amino-2,4-difluoro-3-methylsulfonylbenzoate

ethyl 6-amino-2,4-difluoro-3-methylsulfonylbenzoate (PubChem CID 63010942) has the molecular formula C10H11F2NO4S and a molecular weight of 279.26 g/mol. Its IUPAC name is ethyl 6-amino-2,4-difluoro-3-methylsulfonylbenzoate.

Molecular Properties

Compound Nameethyl 6-amino-2,4-difluoro-3-methylsulfonylbenzoate
PubChem CID63010942
Molecular FormulaC10H11F2NO4S
Molecular Weight279.26 g/mol
Exact Mass279.04
IUPAC Nameethyl 6-amino-2,4-difluoro-3-methylsulfonylbenzoate
SMILESCCOC(=O)c1c(N)cc(F)c(S(C)(=O)=O)c1F
InChIInChI=1S/C10H11F2NO4S/c1-3-17-10(14)7-6(13)4-5(11)9(8(7)12)18(2,15)16/h4H,3,13H2,1-2H3
InChIKeyNVKVNSVLEIHLRP-UHFFFAOYSA-N
XLogP1.13
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-2,4-difluoro-3-methylsulfonylbenzoate?
The IUPAC name of ethyl 6-amino-2,4-difluoro-3-methylsulfonylbenzoate (CID 63010942) is ethyl 6-amino-2,4-difluoro-3-methylsulfonylbenzoate.
What is the SMILES notation for ethyl 6-amino-2,4-difluoro-3-methylsulfonylbenzoate?
The canonical SMILES for ethyl 6-amino-2,4-difluoro-3-methylsulfonylbenzoate is CCOC(=O)c1c(N)cc(F)c(S(C)(=O)=O)c1F.
What is the InChIKey of ethyl 6-amino-2,4-difluoro-3-methylsulfonylbenzoate?
The InChIKey is NVKVNSVLEIHLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO4S/c1-3-17-10(14)7-6(13)4-5(11)9(8(7)12)18(2,15)16/h4H,3,13H2,1-2H3.
What are the key properties of ethyl 6-amino-2,4-difluoro-3-methylsulfonylbenzoate?
ethyl 6-amino-2,4-difluoro-3-methylsulfonylbenzoate has a molecular weight of 279.26 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-2,4-difluoro-3-methylsulfonylbenzoate is sourced from PubChem (CID 63010942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).