1,1,2,2-tetrafluoro-4-[(3-prop-2-enoyloxyphenyl)carbamoyloxy]butane-1-sulfonic acid

C14H13F4NO7S — CID 89297224

IUPAC1,1,2,2-tetrafluoro-4-[(3-prop-2-enoyloxyphenyl)carbamoyloxy]butane-1-sulfonic acid
SMILESC=CC(=O)Oc1cccc(NC(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)O)c1
InChIInChI=1S/C14H13F4NO7S/c1-2-11(20)26-10-5-3-4-9(8-10)19-12(21)25-7-6-13(15,16)14(17,18)27(22,23)24/h2-5,8H,1,6-7H2,(H,19,21)(H,22,23,24)
InChIKeyXXWAVEYXWUJYJK-UHFFFAOYSA-N
MW415.32 g/mol
LogP2.83
Rot. Bonds8

About 1,1,2,2-tetrafluoro-4-[(3-prop-2-enoyloxyphenyl)carbamoyloxy]butane-1-sulfonic acid

1,1,2,2-tetrafluoro-4-[(3-prop-2-enoyloxyphenyl)carbamoyloxy]butane-1-sulfonic acid (PubChem CID 89297224) has the molecular formula C14H13F4NO7S and a molecular weight of 415.32 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-4-[(3-prop-2-enoyloxyphenyl)carbamoyloxy]butane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-4-[(3-prop-2-enoyloxyphenyl)carbamoyloxy]butane-1-sulfonic acid
PubChem CID89297224
Molecular FormulaC14H13F4NO7S
Molecular Weight415.32 g/mol
Exact Mass415.03
IUPAC Name1,1,2,2-tetrafluoro-4-[(3-prop-2-enoyloxyphenyl)carbamoyloxy]butane-1-sulfonic acid
SMILESC=CC(=O)Oc1cccc(NC(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)O)c1
InChIInChI=1S/C14H13F4NO7S/c1-2-11(20)26-10-5-3-4-9(8-10)19-12(21)25-7-6-13(15,16)14(17,18)27(22,23)24/h2-5,8H,1,6-7H2,(H,19,21)(H,22,23,24)
InChIKeyXXWAVEYXWUJYJK-UHFFFAOYSA-N
XLogP2.83
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,1,2,2-tetrafluoro-6-[[3-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]hexane-1-sulfonic acid
CID 89297237
[3-(propoxycarbonylamino)phenyl] carbonochloridate
CID 71444163
[3-(ethoxycarbonylamino)phenyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 34739287
[3-(butoxycarbonylamino)phenyl] N-methylcarbamate
CID 134105211
2,2,2-trifluoroethyl N-[3-(2-methoxyethoxy)phenyl]carbamate
CID 65173322
(3-chlorophenyl) prop-2-enoate
CID 10241458
[3-(2,2-dichloroacetyl)oxyphenyl] prop-2-enoate
CID 91692780
octyl N-[3-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]carbamate
CID 139811440
2,2,2-trifluoroethyl N-[3-[2-(dimethylamino)ethoxy]phenyl]carbamate
CID 65173309
2-piperidin-1-ylethyl N-(3-propan-2-yloxyphenyl)carbamate
CID 23275932
1,1-difluoro-2-[[3-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]ethanesulfonate;1,1-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]carbamoyloxy]ethanesulfonate;tris(diphenyliodanium);1,1,2,2-tetrafluoro-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexane-1-sulfonate
CID 158182148
2-[(3-methylphenyl)carbamoyloxy]ethyl N-(3-methylphenyl)carbamate
CID 176596945

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-4-[(3-prop-2-enoyloxyphenyl)carbamoyloxy]butane-1-sulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-4-[(3-prop-2-enoyloxyphenyl)carbamoyloxy]butane-1-sulfonic acid (CID 89297224) is 1,1,2,2-tetrafluoro-4-[(3-prop-2-enoyloxyphenyl)carbamoyloxy]butane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-4-[(3-prop-2-enoyloxyphenyl)carbamoyloxy]butane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-4-[(3-prop-2-enoyloxyphenyl)carbamoyloxy]butane-1-sulfonic acid is C=CC(=O)Oc1cccc(NC(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)O)c1.
What is the InChIKey of 1,1,2,2-tetrafluoro-4-[(3-prop-2-enoyloxyphenyl)carbamoyloxy]butane-1-sulfonic acid?
The InChIKey is XXWAVEYXWUJYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F4NO7S/c1-2-11(20)26-10-5-3-4-9(8-10)19-12(21)25-7-6-13(15,16)14(17,18)27(22,23)24/h2-5,8H,1,6-7H2,(H,19,21)(H,22,23,24).
What are the key properties of 1,1,2,2-tetrafluoro-4-[(3-prop-2-enoyloxyphenyl)carbamoyloxy]butane-1-sulfonic acid?
1,1,2,2-tetrafluoro-4-[(3-prop-2-enoyloxyphenyl)carbamoyloxy]butane-1-sulfonic acid has a molecular weight of 415.32 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-4-[(3-prop-2-enoyloxyphenyl)carbamoyloxy]butane-1-sulfonic acid is sourced from PubChem (CID 89297224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).