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

C10H12FNO5S — CID 131736578

IUPACmethyl (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C10H12FNO5S/c1-17-10(14)9(6-13)12-18(15,16)8-4-2-7(11)3-5-8/h2-5,9,12-13H,6H2,1H3/t9-/m0/s1
InChIKeyBUCMBMGILCEPDI-VIFPVBQESA-N
MW277.27 g/mol
LogP-0.36
Rot. Bonds5

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

methyl (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxypropanoate (PubChem CID 131736578) has the molecular formula C10H12FNO5S and a molecular weight of 277.27 g/mol. Its IUPAC name is methyl (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxypropanoate
PubChem CID131736578
Molecular FormulaC10H12FNO5S
Molecular Weight277.27 g/mol
Exact Mass277.04
IUPAC Namemethyl (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C10H12FNO5S/c1-17-10(14)9(6-13)12-18(15,16)8-4-2-7(11)3-5-8/h2-5,9,12-13H,6H2,1H3/t9-/m0/s1
InChIKeyBUCMBMGILCEPDI-VIFPVBQESA-N
XLogP-0.36
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxypropanoate (CID 131736578) is methyl (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxypropanoate is COC(=O)[C@H](CO)NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of methyl (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxypropanoate?
The InChIKey is BUCMBMGILCEPDI-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12FNO5S/c1-17-10(14)9(6-13)12-18(15,16)8-4-2-7(11)3-5-8/h2-5,9,12-13H,6H2,1H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxypropanoate?
methyl (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxypropanoate has a molecular weight of 277.27 g/mol, XLogP of -0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxypropanoate is sourced from PubChem (CID 131736578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).