(E)-2-amino-3-hydrazinyl-3-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methoxy]prop-2-enoic acid

C16H16F5N3O3S — CID 153336983

IUPAC(E)-2-amino-3-hydrazinyl-3-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methoxy]prop-2-enoic acid
SMILESNN/C(OCc1ccc(-c2ccc(S(F)(F)(F)(F)F)cc2)cc1)=C(\N)C(=O)O
InChIInChI=1S/C16H16F5N3O3S/c17-28(18,19,20,21)13-7-5-12(6-8-13)11-3-1-10(2-4-11)9-27-15(24-23)14(22)16(25)26/h1-8,24H,9,22-23H2,(H,25,26)/b15-14+
InChIKeyYHZPSGBVMFOEAP-CCEZHUSRSA-N
MW425.38 g/mol
LogP4.20
Rot. Bonds7

About (E)-2-amino-3-hydrazinyl-3-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methoxy]prop-2-enoic acid

(E)-2-amino-3-hydrazinyl-3-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methoxy]prop-2-enoic acid (PubChem CID 153336983) has the molecular formula C16H16F5N3O3S and a molecular weight of 425.38 g/mol. Its IUPAC name is (E)-2-amino-3-hydrazinyl-3-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methoxy]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-amino-3-hydrazinyl-3-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methoxy]prop-2-enoic acid
PubChem CID153336983
Molecular FormulaC16H16F5N3O3S
Molecular Weight425.38 g/mol
Exact Mass425.08
IUPAC Name(E)-2-amino-3-hydrazinyl-3-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methoxy]prop-2-enoic acid
SMILESNN/C(OCc1ccc(-c2ccc(S(F)(F)(F)(F)F)cc2)cc1)=C(\N)C(=O)O
InChIInChI=1S/C16H16F5N3O3S/c17-28(18,19,20,21)13-7-5-12(6-8-13)11-3-1-10(2-4-11)9-27-15(24-23)14(22)16(25)26/h1-8,24H,9,22-23H2,(H,25,26)/b15-14+
InChIKeyYHZPSGBVMFOEAP-CCEZHUSRSA-N
XLogP4.20
TPSA110.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.38
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-hydrazinyl-3-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methoxy]prop-2-enoic acid?
The IUPAC name of (E)-2-amino-3-hydrazinyl-3-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methoxy]prop-2-enoic acid (CID 153336983) is (E)-2-amino-3-hydrazinyl-3-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methoxy]prop-2-enoic acid.
What is the SMILES notation for (E)-2-amino-3-hydrazinyl-3-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methoxy]prop-2-enoic acid?
The canonical SMILES for (E)-2-amino-3-hydrazinyl-3-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methoxy]prop-2-enoic acid is NN/C(OCc1ccc(-c2ccc(S(F)(F)(F)(F)F)cc2)cc1)=C(\N)C(=O)O.
What is the InChIKey of (E)-2-amino-3-hydrazinyl-3-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methoxy]prop-2-enoic acid?
The InChIKey is YHZPSGBVMFOEAP-CCEZHUSRSA-N. The full InChI is InChI=1S/C16H16F5N3O3S/c17-28(18,19,20,21)13-7-5-12(6-8-13)11-3-1-10(2-4-11)9-27-15(24-23)14(22)16(25)26/h1-8,24H,9,22-23H2,(H,25,26)/b15-14+.
What are the key properties of (E)-2-amino-3-hydrazinyl-3-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methoxy]prop-2-enoic acid?
(E)-2-amino-3-hydrazinyl-3-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methoxy]prop-2-enoic acid has a molecular weight of 425.38 g/mol, XLogP of 4.20, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-3-hydrazinyl-3-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methoxy]prop-2-enoic acid is sourced from PubChem (CID 153336983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).