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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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).