methyl 2-[4-[(S)-2-[(4-chlorophenyl)sulfonylamino]ethylsulfinyl]-2,6-difluorophenoxy]acetate

C17H16ClF2NO6S2 — CID 139056087

IUPACmethyl 2-[4-[(S)-2-[(4-chlorophenyl)sulfonylamino]ethylsulfinyl]-2,6-difluorophenoxy]acetate
SMILESCOC(=O)COc1c(F)cc([S@@](=O)CCNS(=O)(=O)c2ccc(Cl)cc2)cc1F
InChIInChI=1S/C17H16ClF2NO6S2/c1-26-16(22)10-27-17-14(19)8-12(9-15(17)20)28(23)7-6-21-29(24,25)13-4-2-11(18)3-5-13/h2-5,8-9,21H,6-7,10H2,1H3/t28-/m0/s1
InChIKeyAUMCAXAJHPHVPH-NDEPHWFRSA-N
MW467.90 g/mol
LogP2.26
Rot. Bonds9

About methyl 2-[4-[(S)-2-[(4-chlorophenyl)sulfonylamino]ethylsulfinyl]-2,6-difluorophenoxy]acetate

methyl 2-[4-[(S)-2-[(4-chlorophenyl)sulfonylamino]ethylsulfinyl]-2,6-difluorophenoxy]acetate (PubChem CID 139056087) has the molecular formula C17H16ClF2NO6S2 and a molecular weight of 467.90 g/mol. Its IUPAC name is methyl 2-[4-[(S)-2-[(4-chlorophenyl)sulfonylamino]ethylsulfinyl]-2,6-difluorophenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(S)-2-[(4-chlorophenyl)sulfonylamino]ethylsulfinyl]-2,6-difluorophenoxy]acetate
PubChem CID139056087
Molecular FormulaC17H16ClF2NO6S2
Molecular Weight467.90 g/mol
Exact Mass467.01
IUPAC Namemethyl 2-[4-[(S)-2-[(4-chlorophenyl)sulfonylamino]ethylsulfinyl]-2,6-difluorophenoxy]acetate
SMILESCOC(=O)COc1c(F)cc([S@@](=O)CCNS(=O)(=O)c2ccc(Cl)cc2)cc1F
InChIInChI=1S/C17H16ClF2NO6S2/c1-26-16(22)10-27-17-14(19)8-12(9-15(17)20)28(23)7-6-21-29(24,25)13-4-2-11(18)3-5-13/h2-5,8-9,21H,6-7,10H2,1H3/t28-/m0/s1
InChIKeyAUMCAXAJHPHVPH-NDEPHWFRSA-N
XLogP2.26
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.90
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(S)-2-[(4-chlorophenyl)sulfonylamino]ethylsulfinyl]-2,6-difluorophenoxy]acetate?
The IUPAC name of methyl 2-[4-[(S)-2-[(4-chlorophenyl)sulfonylamino]ethylsulfinyl]-2,6-difluorophenoxy]acetate (CID 139056087) is methyl 2-[4-[(S)-2-[(4-chlorophenyl)sulfonylamino]ethylsulfinyl]-2,6-difluorophenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(S)-2-[(4-chlorophenyl)sulfonylamino]ethylsulfinyl]-2,6-difluorophenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(S)-2-[(4-chlorophenyl)sulfonylamino]ethylsulfinyl]-2,6-difluorophenoxy]acetate is COC(=O)COc1c(F)cc([S@@](=O)CCNS(=O)(=O)c2ccc(Cl)cc2)cc1F.
What is the InChIKey of methyl 2-[4-[(S)-2-[(4-chlorophenyl)sulfonylamino]ethylsulfinyl]-2,6-difluorophenoxy]acetate?
The InChIKey is AUMCAXAJHPHVPH-NDEPHWFRSA-N. The full InChI is InChI=1S/C17H16ClF2NO6S2/c1-26-16(22)10-27-17-14(19)8-12(9-15(17)20)28(23)7-6-21-29(24,25)13-4-2-11(18)3-5-13/h2-5,8-9,21H,6-7,10H2,1H3/t28-/m0/s1.
What are the key properties of methyl 2-[4-[(S)-2-[(4-chlorophenyl)sulfonylamino]ethylsulfinyl]-2,6-difluorophenoxy]acetate?
methyl 2-[4-[(S)-2-[(4-chlorophenyl)sulfonylamino]ethylsulfinyl]-2,6-difluorophenoxy]acetate has a molecular weight of 467.90 g/mol, XLogP of 2.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(S)-2-[(4-chlorophenyl)sulfonylamino]ethylsulfinyl]-2,6-difluorophenoxy]acetate is sourced from PubChem (CID 139056087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).