[(Z)-[1-[4-[3-[4-[(Z)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] phenylmethanesulfonate

C33H28F6N2O8S2 — CID 22339012

IUPAC[(Z)-[1-[4-[3-[4-[(Z)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] phenylmethanesulfonate
SMILESO=S(=O)(Cc1ccccc1)O/N=C(/c1ccc(OCCCOc2ccc(/C(=N/OS(=O)(=O)Cc3ccccc3)C(F)(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C33H28F6N2O8S2/c34-32(35,36)30(40-48-50(42,43)22-24-8-3-1-4-9-24)26-12-16-28(17-13-26)46-20-7-21-47-29-18-14-27(15-19-29)31(33(37,38)39)41-49-51(44,45)23-25-10-5-2-6-11-25/h1-6,8-19H,7,20-23H2/b40-30-,41-31-
InChIKeyVDAJHDLANICSTN-QLVAPADBSA-N
MW758.72 g/mol
LogP7.16
Rot. Bonds16

About [(Z)-[1-[4-[3-[4-[(Z)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] phenylmethanesulfonate

[(Z)-[1-[4-[3-[4-[(Z)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] phenylmethanesulfonate (PubChem CID 22339012) has the molecular formula C33H28F6N2O8S2 and a molecular weight of 758.72 g/mol. Its IUPAC name is [(Z)-[1-[4-[3-[4-[(Z)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] phenylmethanesulfonate.

Molecular Properties

Compound Name[(Z)-[1-[4-[3-[4-[(Z)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] phenylmethanesulfonate
PubChem CID22339012
Molecular FormulaC33H28F6N2O8S2
Molecular Weight758.72 g/mol
Exact Mass758.12
IUPAC Name[(Z)-[1-[4-[3-[4-[(Z)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] phenylmethanesulfonate
SMILESO=S(=O)(Cc1ccccc1)O/N=C(/c1ccc(OCCCOc2ccc(/C(=N/OS(=O)(=O)Cc3ccccc3)C(F)(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C33H28F6N2O8S2/c34-32(35,36)30(40-48-50(42,43)22-24-8-3-1-4-9-24)26-12-16-28(17-13-26)46-20-7-21-47-29-18-14-27(15-19-29)31(33(37,38)39)41-49-51(44,45)23-25-10-5-2-6-11-25/h1-6,8-19H,7,20-23H2/b40-30-,41-31-
InChIKeyVDAJHDLANICSTN-QLVAPADBSA-N
XLogP7.16
TPSA129.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.72
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-[4-[3-[4-[(Z)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] phenylmethanesulfonate?
The IUPAC name of [(Z)-[1-[4-[3-[4-[(Z)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] phenylmethanesulfonate (CID 22339012) is [(Z)-[1-[4-[3-[4-[(Z)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] phenylmethanesulfonate.
What is the SMILES notation for [(Z)-[1-[4-[3-[4-[(Z)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] phenylmethanesulfonate?
The canonical SMILES for [(Z)-[1-[4-[3-[4-[(Z)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] phenylmethanesulfonate is O=S(=O)(Cc1ccccc1)O/N=C(/c1ccc(OCCCOc2ccc(/C(=N/OS(=O)(=O)Cc3ccccc3)C(F)(F)F)cc2)cc1)C(F)(F)F.
What is the InChIKey of [(Z)-[1-[4-[3-[4-[(Z)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] phenylmethanesulfonate?
The InChIKey is VDAJHDLANICSTN-QLVAPADBSA-N. The full InChI is InChI=1S/C33H28F6N2O8S2/c34-32(35,36)30(40-48-50(42,43)22-24-8-3-1-4-9-24)26-12-16-28(17-13-26)46-20-7-21-47-29-18-14-27(15-19-29)31(33(37,38)39)41-49-51(44,45)23-25-10-5-2-6-11-25/h1-6,8-19H,7,20-23H2/b40-30-,41-31-.
What are the key properties of [(Z)-[1-[4-[3-[4-[(Z)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] phenylmethanesulfonate?
[(Z)-[1-[4-[3-[4-[(Z)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] phenylmethanesulfonate has a molecular weight of 758.72 g/mol, XLogP of 7.16, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-[4-[3-[4-[(Z)-N-benzylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] phenylmethanesulfonate is sourced from PubChem (CID 22339012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).