1,1-difluoro-3-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethylcarbamoyloxy]propane-1-sulfonic acid

C10H12F5NO7S — CID 118600903

IUPAC1,1-difluoro-3-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethylcarbamoyloxy]propane-1-sulfonic acid
SMILESC=C(C(=O)OCCNC(=O)OCCC(F)(F)S(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C10H12F5NO7S/c1-6(10(13,14)15)7(17)22-5-3-16-8(18)23-4-2-9(11,12)24(19,20)21/h1-5H2,(H,16,18)(H,19,20,21)
InChIKeyFVFNSKYMPQERPT-UHFFFAOYSA-N
MW385.26 g/mol
LogP1.25
Rot. Bonds8

About 1,1-difluoro-3-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethylcarbamoyloxy]propane-1-sulfonic acid

1,1-difluoro-3-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethylcarbamoyloxy]propane-1-sulfonic acid (PubChem CID 118600903) has the molecular formula C10H12F5NO7S and a molecular weight of 385.26 g/mol. Its IUPAC name is 1,1-difluoro-3-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethylcarbamoyloxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-3-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethylcarbamoyloxy]propane-1-sulfonic acid
PubChem CID118600903
Molecular FormulaC10H12F5NO7S
Molecular Weight385.26 g/mol
Exact Mass385.03
IUPAC Name1,1-difluoro-3-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethylcarbamoyloxy]propane-1-sulfonic acid
SMILESC=C(C(=O)OCCNC(=O)OCCC(F)(F)S(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C10H12F5NO7S/c1-6(10(13,14)15)7(17)22-5-3-16-8(18)23-4-2-9(11,12)24(19,20)21/h1-5H2,(H,16,18)(H,19,20,21)
InChIKeyFVFNSKYMPQERPT-UHFFFAOYSA-N
XLogP1.25
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.26
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)carbonylamino]ethyl 2-methylprop-2-enoate
CID 89309082
[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 2-(trifluoromethyl)prop-2-enoate
CID 23593436
2-[2-(propanoylamino)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 167060925
2-[2-[3-[ethyl(dimethyl)-λ4-sulfanyl]propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 155445341
1,1-difluoro-2-[3-[2-(trifluoromethyl)prop-2-enoyloxy]pentanoyloxy]ethanesulfonic acid
CID 163561958
2-[[2-(1,1-difluoro-2-fluorooxyethoxy)-2,2-difluoroethoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 89368142
2-(3,3-difluorobutoxycarbonylamino)ethyl 2,2-dimethylbutanoate
CID 89446879
3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propanoic acid
CID 88965929
1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonic acid
CID 58079068
2-[2-[3-(trimethyl-λ4-sulfanyl)propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 139355367
2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2-tert-butyl-3,3-dimethylbutanoate
CID 123465925
3-(3,3-dimethylbutoxycarbonylamino)propane-1-sulfonic acid
CID 162505436

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-3-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethylcarbamoyloxy]propane-1-sulfonic acid?
The IUPAC name of 1,1-difluoro-3-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethylcarbamoyloxy]propane-1-sulfonic acid (CID 118600903) is 1,1-difluoro-3-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethylcarbamoyloxy]propane-1-sulfonic acid.
What is the SMILES notation for 1,1-difluoro-3-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethylcarbamoyloxy]propane-1-sulfonic acid?
The canonical SMILES for 1,1-difluoro-3-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethylcarbamoyloxy]propane-1-sulfonic acid is C=C(C(=O)OCCNC(=O)OCCC(F)(F)S(=O)(=O)O)C(F)(F)F.
What is the InChIKey of 1,1-difluoro-3-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethylcarbamoyloxy]propane-1-sulfonic acid?
The InChIKey is FVFNSKYMPQERPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F5NO7S/c1-6(10(13,14)15)7(17)22-5-3-16-8(18)23-4-2-9(11,12)24(19,20)21/h1-5H2,(H,16,18)(H,19,20,21).
What are the key properties of 1,1-difluoro-3-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethylcarbamoyloxy]propane-1-sulfonic acid?
1,1-difluoro-3-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethylcarbamoyloxy]propane-1-sulfonic acid has a molecular weight of 385.26 g/mol, XLogP of 1.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethylcarbamoyloxy]propane-1-sulfonic acid is sourced from PubChem (CID 118600903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).