ethyl 2-(N-fluorosulfonyl-4-methylsulfonylanilino)-3-hydroxypropanoate

C12H16FNO7S2 — CID 174993339

IUPACethyl 2-(N-fluorosulfonyl-4-methylsulfonylanilino)-3-hydroxypropanoate
SMILESCCOC(=O)C(CO)N(c1ccc(S(C)(=O)=O)cc1)S(=O)(=O)F
InChIInChI=1S/C12H16FNO7S2/c1-3-21-12(16)11(8-15)14(23(13,19)20)9-4-6-10(7-5-9)22(2,17)18/h4-7,11,15H,3,8H2,1-2H3
InChIKeyVDEZKXKWRZZSFH-UHFFFAOYSA-N
MW369.39 g/mol
LogP0.03
Rot. Bonds7

About ethyl 2-(N-fluorosulfonyl-4-methylsulfonylanilino)-3-hydroxypropanoate

ethyl 2-(N-fluorosulfonyl-4-methylsulfonylanilino)-3-hydroxypropanoate (PubChem CID 174993339) has the molecular formula C12H16FNO7S2 and a molecular weight of 369.39 g/mol. Its IUPAC name is ethyl 2-(N-fluorosulfonyl-4-methylsulfonylanilino)-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 2-(N-fluorosulfonyl-4-methylsulfonylanilino)-3-hydroxypropanoate
PubChem CID174993339
Molecular FormulaC12H16FNO7S2
Molecular Weight369.39 g/mol
Exact Mass369.04
IUPAC Nameethyl 2-(N-fluorosulfonyl-4-methylsulfonylanilino)-3-hydroxypropanoate
SMILESCCOC(=O)C(CO)N(c1ccc(S(C)(=O)=O)cc1)S(=O)(=O)F
InChIInChI=1S/C12H16FNO7S2/c1-3-21-12(16)11(8-15)14(23(13,19)20)9-4-6-10(7-5-9)22(2,17)18/h4-7,11,15H,3,8H2,1-2H3
InChIKeyVDEZKXKWRZZSFH-UHFFFAOYSA-N
XLogP0.03
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-fluorosulfonyl-4-methylsulfonylanilino)-3-hydroxypropanoate?
The IUPAC name of ethyl 2-(N-fluorosulfonyl-4-methylsulfonylanilino)-3-hydroxypropanoate (CID 174993339) is ethyl 2-(N-fluorosulfonyl-4-methylsulfonylanilino)-3-hydroxypropanoate.
What is the SMILES notation for ethyl 2-(N-fluorosulfonyl-4-methylsulfonylanilino)-3-hydroxypropanoate?
The canonical SMILES for ethyl 2-(N-fluorosulfonyl-4-methylsulfonylanilino)-3-hydroxypropanoate is CCOC(=O)C(CO)N(c1ccc(S(C)(=O)=O)cc1)S(=O)(=O)F.
What is the InChIKey of ethyl 2-(N-fluorosulfonyl-4-methylsulfonylanilino)-3-hydroxypropanoate?
The InChIKey is VDEZKXKWRZZSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO7S2/c1-3-21-12(16)11(8-15)14(23(13,19)20)9-4-6-10(7-5-9)22(2,17)18/h4-7,11,15H,3,8H2,1-2H3.
What are the key properties of ethyl 2-(N-fluorosulfonyl-4-methylsulfonylanilino)-3-hydroxypropanoate?
ethyl 2-(N-fluorosulfonyl-4-methylsulfonylanilino)-3-hydroxypropanoate has a molecular weight of 369.39 g/mol, XLogP of 0.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-fluorosulfonyl-4-methylsulfonylanilino)-3-hydroxypropanoate is sourced from PubChem (CID 174993339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).