[4-[1-[(Z)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]sulfanylethenylcarbamoyl]phenyl] methanesulfonate

C13H13F3N2O4S2 — CID 89199508

IUPAC[4-[1-[(Z)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]sulfanylethenylcarbamoyl]phenyl] methanesulfonate
SMILESC=C(NC(=O)c1ccc(OS(C)(=O)=O)cc1)S/C(=C\N)C(F)(F)F
InChIInChI=1S/C13H13F3N2O4S2/c1-8(23-11(7-17)13(14,15)16)18-12(19)9-3-5-10(6-4-9)22-24(2,20)21/h3-7H,1,17H2,2H3,(H,18,19)/b11-7-
InChIKeyGPCXINATQHJNTE-XFFZJAGNSA-N
MW382.39 g/mol
LogP2.32
Rot. Bonds6

About [4-[1-[(Z)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]sulfanylethenylcarbamoyl]phenyl] methanesulfonate

[4-[1-[(Z)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]sulfanylethenylcarbamoyl]phenyl] methanesulfonate (PubChem CID 89199508) has the molecular formula C13H13F3N2O4S2 and a molecular weight of 382.39 g/mol. Its IUPAC name is [4-[1-[(Z)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]sulfanylethenylcarbamoyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[1-[(Z)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]sulfanylethenylcarbamoyl]phenyl] methanesulfonate
PubChem CID89199508
Molecular FormulaC13H13F3N2O4S2
Molecular Weight382.39 g/mol
Exact Mass382.03
IUPAC Name[4-[1-[(Z)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]sulfanylethenylcarbamoyl]phenyl] methanesulfonate
SMILESC=C(NC(=O)c1ccc(OS(C)(=O)=O)cc1)S/C(=C\N)C(F)(F)F
InChIInChI=1S/C13H13F3N2O4S2/c1-8(23-11(7-17)13(14,15)16)18-12(19)9-3-5-10(6-4-9)22-24(2,20)21/h3-7H,1,17H2,2H3,(H,18,19)/b11-7-
InChIKeyGPCXINATQHJNTE-XFFZJAGNSA-N
XLogP2.32
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-amino-2-[1-[(3-methylsulfonyloxybenzoyl)amino]ethenylsulfanyl]prop-2-enoate
CID 89199510
[4-(3-oxoprop-1-en-2-yl)phenyl] methanesulfonate
CID 139843518
[4-[1-[(Z)-2-amino-1-(1,3-thiazol-2-yl)ethenyl]sulfanylethenylcarbamoyl]phenyl] cyclobutanesulfonate
CID 89199519
[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfonyloxyphenyl)propan-2-yl]phenyl] methanesulfonate
CID 14205044
[4-[(Z)-C-(4-chlorophenyl)-N-[(2,2,2-trifluoroacetyl)amino]carbonimidoyl]phenyl] methanesulfonate
CID 134121609
ethyl 4-methylsulfonyloxybenzoate
CID 87275831
[4-(2-hydroxypropan-2-yl)phenyl] methanesulfonate
CID 117332636
N'-(4-methoxybenzoyl)-4-(trifluoromethyl)benzohydrazide
CID 2548088
N-methyl-4-[4-(trifluoromethyl)phenoxy]benzamide
CID 146305988
(4-hydroxyphenyl) methanesulfonate
CID 572998
[4-(2-oxopropyl)phenyl] methanesulfonate
CID 117328857
N,N-dimethylmethanamine;4-(trifluoromethylsulfonyloxy)benzoic acid
CID 173103797

Frequently Asked Questions

What is the IUPAC name of [4-[1-[(Z)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]sulfanylethenylcarbamoyl]phenyl] methanesulfonate?
The IUPAC name of [4-[1-[(Z)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]sulfanylethenylcarbamoyl]phenyl] methanesulfonate (CID 89199508) is [4-[1-[(Z)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]sulfanylethenylcarbamoyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[1-[(Z)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]sulfanylethenylcarbamoyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[1-[(Z)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]sulfanylethenylcarbamoyl]phenyl] methanesulfonate is C=C(NC(=O)c1ccc(OS(C)(=O)=O)cc1)S/C(=C\N)C(F)(F)F.
What is the InChIKey of [4-[1-[(Z)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]sulfanylethenylcarbamoyl]phenyl] methanesulfonate?
The InChIKey is GPCXINATQHJNTE-XFFZJAGNSA-N. The full InChI is InChI=1S/C13H13F3N2O4S2/c1-8(23-11(7-17)13(14,15)16)18-12(19)9-3-5-10(6-4-9)22-24(2,20)21/h3-7H,1,17H2,2H3,(H,18,19)/b11-7-.
What are the key properties of [4-[1-[(Z)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]sulfanylethenylcarbamoyl]phenyl] methanesulfonate?
[4-[1-[(Z)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]sulfanylethenylcarbamoyl]phenyl] methanesulfonate has a molecular weight of 382.39 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[(Z)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]sulfanylethenylcarbamoyl]phenyl] methanesulfonate is sourced from PubChem (CID 89199508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).