2-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)sulfamoyl]acetic acid

C8H12F3NO6S — CID 60951737

IUPAC2-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)sulfamoyl]acetic acid
SMILESCOC(=O)CCN(CC(F)(F)F)S(=O)(=O)CC(=O)O
InChIInChI=1S/C8H12F3NO6S/c1-18-7(15)2-3-12(5-8(9,10)11)19(16,17)4-6(13)14/h2-5H2,1H3,(H,13,14)
InChIKeyABTHWQSJOAOCRF-UHFFFAOYSA-N
MW307.25 g/mol
LogP-0.17
Rot. Bonds7

About 2-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)sulfamoyl]acetic acid

2-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)sulfamoyl]acetic acid (PubChem CID 60951737) has the molecular formula C8H12F3NO6S and a molecular weight of 307.25 g/mol. Its IUPAC name is 2-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)sulfamoyl]acetic acid.

Molecular Properties

Compound Name2-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)sulfamoyl]acetic acid
PubChem CID60951737
Molecular FormulaC8H12F3NO6S
Molecular Weight307.25 g/mol
Exact Mass307.03
IUPAC Name2-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)sulfamoyl]acetic acid
SMILESCOC(=O)CCN(CC(F)(F)F)S(=O)(=O)CC(=O)O
InChIInChI=1S/C8H12F3NO6S/c1-18-7(15)2-3-12(5-8(9,10)11)19(16,17)4-6(13)14/h2-5H2,1H3,(H,13,14)
InChIKeyABTHWQSJOAOCRF-UHFFFAOYSA-N
XLogP-0.17
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.25
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-Ethoxypropyl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid
CID 54876265
Methyl 3-[3-chloropropylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate
CID 54877283
2-[Butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 54947756
2-[2-Methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 54947862
4-[Ethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 55011516
Methyl 4-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
CID 55011712
3-[2-Methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 55028962
Methyl 3-[difluoromethylsulfonyl(ethyl)amino]propanoate
CID 55029001
3-[Propan-2-yl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 60951175
2-[Butyl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid
CID 60951431
4-[3-Ethoxypropyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 60951440
3-[Butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 60951576

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)sulfamoyl]acetic acid?
The IUPAC name of 2-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)sulfamoyl]acetic acid (CID 60951737) is 2-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)sulfamoyl]acetic acid.
What is the SMILES notation for 2-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)sulfamoyl]acetic acid?
The canonical SMILES for 2-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)sulfamoyl]acetic acid is COC(=O)CCN(CC(F)(F)F)S(=O)(=O)CC(=O)O.
What is the InChIKey of 2-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)sulfamoyl]acetic acid?
The InChIKey is ABTHWQSJOAOCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO6S/c1-18-7(15)2-3-12(5-8(9,10)11)19(16,17)4-6(13)14/h2-5H2,1H3,(H,13,14).
What are the key properties of 2-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)sulfamoyl]acetic acid?
2-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)sulfamoyl]acetic acid has a molecular weight of 307.25 g/mol, XLogP of -0.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)sulfamoyl]acetic acid is sourced from PubChem (CID 60951737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).