methyl (2S)-2-[(3,4-difluorophenyl)sulfonylamino]-3-hydroxypropanoate

C10H11F2NO5S — CID 131736597

IUPACmethyl (2S)-2-[(3,4-difluorophenyl)sulfonylamino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C10H11F2NO5S/c1-18-10(15)9(5-14)13-19(16,17)6-2-3-7(11)8(12)4-6/h2-4,9,13-14H,5H2,1H3/t9-/m0/s1
InChIKeyRNUNHYNPYFUBQF-VIFPVBQESA-N
MW295.26 g/mol
LogP-0.22
Rot. Bonds5

About methyl (2S)-2-[(3,4-difluorophenyl)sulfonylamino]-3-hydroxypropanoate

methyl (2S)-2-[(3,4-difluorophenyl)sulfonylamino]-3-hydroxypropanoate (PubChem CID 131736597) has the molecular formula C10H11F2NO5S and a molecular weight of 295.26 g/mol. Its IUPAC name is methyl (2S)-2-[(3,4-difluorophenyl)sulfonylamino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3,4-difluorophenyl)sulfonylamino]-3-hydroxypropanoate
PubChem CID131736597
Molecular FormulaC10H11F2NO5S
Molecular Weight295.26 g/mol
Exact Mass295.03
IUPAC Namemethyl (2S)-2-[(3,4-difluorophenyl)sulfonylamino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C10H11F2NO5S/c1-18-10(15)9(5-14)13-19(16,17)6-2-3-7(11)8(12)4-6/h2-4,9,13-14H,5H2,1H3/t9-/m0/s1
InChIKeyRNUNHYNPYFUBQF-VIFPVBQESA-N
XLogP-0.22
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3,4-difluorophenyl)sulfonylamino]-3-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-[(3,4-difluorophenyl)sulfonylamino]-3-hydroxypropanoate (CID 131736597) is methyl (2S)-2-[(3,4-difluorophenyl)sulfonylamino]-3-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-[(3,4-difluorophenyl)sulfonylamino]-3-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-[(3,4-difluorophenyl)sulfonylamino]-3-hydroxypropanoate is COC(=O)[C@H](CO)NS(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of methyl (2S)-2-[(3,4-difluorophenyl)sulfonylamino]-3-hydroxypropanoate?
The InChIKey is RNUNHYNPYFUBQF-VIFPVBQESA-N. The full InChI is InChI=1S/C10H11F2NO5S/c1-18-10(15)9(5-14)13-19(16,17)6-2-3-7(11)8(12)4-6/h2-4,9,13-14H,5H2,1H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-[(3,4-difluorophenyl)sulfonylamino]-3-hydroxypropanoate?
methyl (2S)-2-[(3,4-difluorophenyl)sulfonylamino]-3-hydroxypropanoate has a molecular weight of 295.26 g/mol, XLogP of -0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3,4-difluorophenyl)sulfonylamino]-3-hydroxypropanoate is sourced from PubChem (CID 131736597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).