[(Z)-[2,2,2-trifluoro-1-[4-(3-sulfooxypropoxy)phenyl]ethylidene]amino] methanesulfonate

C12H14F3NO8S2 — CID 23591330

IUPAC[(Z)-[2,2,2-trifluoro-1-[4-(3-sulfooxypropoxy)phenyl]ethylidene]amino] methanesulfonate
SMILESCS(=O)(=O)O/N=C(/c1ccc(OCCCOS(=O)(=O)O)cc1)C(F)(F)F
InChIInChI=1S/C12H14F3NO8S2/c1-25(17,18)24-16-11(12(13,14)15)9-3-5-10(6-4-9)22-7-2-8-23-26(19,20)21/h3-6H,2,7-8H2,1H3,(H,19,20,21)/b16-11-
InChIKeyPEGUJXGFRGQLJH-WJDWOHSUSA-N
MW421.37 g/mol
LogP1.52
Rot. Bonds9

About [(Z)-[2,2,2-trifluoro-1-[4-(3-sulfooxypropoxy)phenyl]ethylidene]amino] methanesulfonate

[(Z)-[2,2,2-trifluoro-1-[4-(3-sulfooxypropoxy)phenyl]ethylidene]amino] methanesulfonate (PubChem CID 23591330) has the molecular formula C12H14F3NO8S2 and a molecular weight of 421.37 g/mol. Its IUPAC name is [(Z)-[2,2,2-trifluoro-1-[4-(3-sulfooxypropoxy)phenyl]ethylidene]amino] methanesulfonate.

Molecular Properties

Compound Name[(Z)-[2,2,2-trifluoro-1-[4-(3-sulfooxypropoxy)phenyl]ethylidene]amino] methanesulfonate
PubChem CID23591330
Molecular FormulaC12H14F3NO8S2
Molecular Weight421.37 g/mol
Exact Mass421.01
IUPAC Name[(Z)-[2,2,2-trifluoro-1-[4-(3-sulfooxypropoxy)phenyl]ethylidene]amino] methanesulfonate
SMILESCS(=O)(=O)O/N=C(/c1ccc(OCCCOS(=O)(=O)O)cc1)C(F)(F)F
InChIInChI=1S/C12H14F3NO8S2/c1-25(17,18)24-16-11(12(13,14)15)9-3-5-10(6-4-9)22-7-2-8-23-26(19,20)21/h3-6H,2,7-8H2,1H3,(H,19,20,21)/b16-11-
InChIKeyPEGUJXGFRGQLJH-WJDWOHSUSA-N
XLogP1.52
TPSA128.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.37
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[2,2,2-trifluoro-1-[4-(3-sulfooxypropoxy)phenyl]ethylidene]amino] methanesulfonate?
The IUPAC name of [(Z)-[2,2,2-trifluoro-1-[4-(3-sulfooxypropoxy)phenyl]ethylidene]amino] methanesulfonate (CID 23591330) is [(Z)-[2,2,2-trifluoro-1-[4-(3-sulfooxypropoxy)phenyl]ethylidene]amino] methanesulfonate.
What is the SMILES notation for [(Z)-[2,2,2-trifluoro-1-[4-(3-sulfooxypropoxy)phenyl]ethylidene]amino] methanesulfonate?
The canonical SMILES for [(Z)-[2,2,2-trifluoro-1-[4-(3-sulfooxypropoxy)phenyl]ethylidene]amino] methanesulfonate is CS(=O)(=O)O/N=C(/c1ccc(OCCCOS(=O)(=O)O)cc1)C(F)(F)F.
What is the InChIKey of [(Z)-[2,2,2-trifluoro-1-[4-(3-sulfooxypropoxy)phenyl]ethylidene]amino] methanesulfonate?
The InChIKey is PEGUJXGFRGQLJH-WJDWOHSUSA-N. The full InChI is InChI=1S/C12H14F3NO8S2/c1-25(17,18)24-16-11(12(13,14)15)9-3-5-10(6-4-9)22-7-2-8-23-26(19,20)21/h3-6H,2,7-8H2,1H3,(H,19,20,21)/b16-11-.
What are the key properties of [(Z)-[2,2,2-trifluoro-1-[4-(3-sulfooxypropoxy)phenyl]ethylidene]amino] methanesulfonate?
[(Z)-[2,2,2-trifluoro-1-[4-(3-sulfooxypropoxy)phenyl]ethylidene]amino] methanesulfonate has a molecular weight of 421.37 g/mol, XLogP of 1.52, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[2,2,2-trifluoro-1-[4-(3-sulfooxypropoxy)phenyl]ethylidene]amino] methanesulfonate is sourced from PubChem (CID 23591330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).