methyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate

C9H16F3NO5S — CID 61460226

IUPACmethyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)N(CCO)CC(F)(F)F
InChIInChI=1S/C9H16F3NO5S/c1-18-8(15)3-2-6-19(16,17)13(4-5-14)7-9(10,11)12/h14H,2-7H2,1H3
InChIKeyZQJFDPLDCAYVCH-UHFFFAOYSA-N
MW307.29 g/mol
LogP0.13
Rot. Bonds8

About methyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate

methyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate (PubChem CID 61460226) has the molecular formula C9H16F3NO5S and a molecular weight of 307.29 g/mol. Its IUPAC name is methyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
PubChem CID61460226
Molecular FormulaC9H16F3NO5S
Molecular Weight307.29 g/mol
Exact Mass307.07
IUPAC Namemethyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)N(CCO)CC(F)(F)F
InChIInChI=1S/C9H16F3NO5S/c1-18-8(15)3-2-6-19(16,17)13(4-5-14)7-9(10,11)12/h14H,2-7H2,1H3
InChIKeyZQJFDPLDCAYVCH-UHFFFAOYSA-N
XLogP0.13
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-Hydroxyethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 54876756
2-[2-Hydroxyethyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 54947606
Methyl 4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
CID 54952486
4-[Ethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 55011516
Methyl 4-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
CID 55011712
2-[2-Hydroxyethyl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid
CID 60950149
3-[2-Hydroxyethyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 60950309
4-[3-Ethoxypropyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 60951440
4-[(3-Methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 60951738
4-[Propyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 60952152
Methyl 4-[butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
CID 61460174
Methyl 4-[propyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
CID 61460175

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate?
The IUPAC name of methyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate (CID 61460226) is methyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate?
The canonical SMILES for methyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate is COC(=O)CCCS(=O)(=O)N(CCO)CC(F)(F)F.
What is the InChIKey of methyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate?
The InChIKey is ZQJFDPLDCAYVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO5S/c1-18-8(15)3-2-6-19(16,17)13(4-5-14)7-9(10,11)12/h14H,2-7H2,1H3.
What are the key properties of methyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate?
methyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate has a molecular weight of 307.29 g/mol, XLogP of 0.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate is sourced from PubChem (CID 61460226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).