[(E)-1-[4-[3-[4-[(Z)-N-(4-methoxyphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-(hydroxymethyl)benzenesulfonate

C33H31F3N2O10S2 — CID 58031080

IUPAC[(E)-1-[4-[3-[4-[(Z)-N-(4-methoxyphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-(hydroxymethyl)benzenesulfonate
SMILESCOc1ccc(S(=O)(=O)O/N=C(/c2ccc(OCCCOc3ccc(/C(C)=N/OS(=O)(=O)c4ccc(CO)cc4)cc3)cc2)C(F)(F)F)cc1
InChIInChI=1S/C33H31F3N2O10S2/c1-23(37-47-49(40,41)30-16-4-24(22-39)5-17-30)25-6-10-28(11-7-25)45-20-3-21-46-29-12-8-26(9-13-29)32(33(34,35)36)38-48-50(42,43)31-18-14-27(44-2)15-19-31/h4-19,39H,3,20-22H2,1-2H3/b37-23+,38-32-
InChIKeyMECBUPZRIREMAU-ABNXOFETSA-N
MW736.74 g/mol
LogP5.84
Rot. Bonds16

About [(E)-1-[4-[3-[4-[(Z)-N-(4-methoxyphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-(hydroxymethyl)benzenesulfonate

[(E)-1-[4-[3-[4-[(Z)-N-(4-methoxyphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-(hydroxymethyl)benzenesulfonate (PubChem CID 58031080) has the molecular formula C33H31F3N2O10S2 and a molecular weight of 736.74 g/mol. Its IUPAC name is [(E)-1-[4-[3-[4-[(Z)-N-(4-methoxyphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-(hydroxymethyl)benzenesulfonate.

Molecular Properties

Compound Name[(E)-1-[4-[3-[4-[(Z)-N-(4-methoxyphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-(hydroxymethyl)benzenesulfonate
PubChem CID58031080
Molecular FormulaC33H31F3N2O10S2
Molecular Weight736.74 g/mol
Exact Mass736.14
IUPAC Name[(E)-1-[4-[3-[4-[(Z)-N-(4-methoxyphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-(hydroxymethyl)benzenesulfonate
SMILESCOc1ccc(S(=O)(=O)O/N=C(/c2ccc(OCCCOc3ccc(/C(C)=N/OS(=O)(=O)c4ccc(CO)cc4)cc3)cc2)C(F)(F)F)cc1
InChIInChI=1S/C33H31F3N2O10S2/c1-23(37-47-49(40,41)30-16-4-24(22-39)5-17-30)25-6-10-28(11-7-25)45-20-3-21-46-29-12-8-26(9-13-29)32(33(34,35)36)38-48-50(42,43)31-18-14-27(44-2)15-19-31/h4-19,39H,3,20-22H2,1-2H3/b37-23+,38-32-
InChIKeyMECBUPZRIREMAU-ABNXOFETSA-N
XLogP5.84
TPSA159.38 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.74
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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 [(E)-1-[4-[3-[4-[(Z)-N-(4-methoxyphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-(hydroxymethyl)benzenesulfonate?
The IUPAC name of [(E)-1-[4-[3-[4-[(Z)-N-(4-methoxyphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-(hydroxymethyl)benzenesulfonate (CID 58031080) is [(E)-1-[4-[3-[4-[(Z)-N-(4-methoxyphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-(hydroxymethyl)benzenesulfonate.
What is the SMILES notation for [(E)-1-[4-[3-[4-[(Z)-N-(4-methoxyphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-(hydroxymethyl)benzenesulfonate?
The canonical SMILES for [(E)-1-[4-[3-[4-[(Z)-N-(4-methoxyphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-(hydroxymethyl)benzenesulfonate is COc1ccc(S(=O)(=O)O/N=C(/c2ccc(OCCCOc3ccc(/C(C)=N/OS(=O)(=O)c4ccc(CO)cc4)cc3)cc2)C(F)(F)F)cc1.
What is the InChIKey of [(E)-1-[4-[3-[4-[(Z)-N-(4-methoxyphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-(hydroxymethyl)benzenesulfonate?
The InChIKey is MECBUPZRIREMAU-ABNXOFETSA-N. The full InChI is InChI=1S/C33H31F3N2O10S2/c1-23(37-47-49(40,41)30-16-4-24(22-39)5-17-30)25-6-10-28(11-7-25)45-20-3-21-46-29-12-8-26(9-13-29)32(33(34,35)36)38-48-50(42,43)31-18-14-27(44-2)15-19-31/h4-19,39H,3,20-22H2,1-2H3/b37-23+,38-32-.
What are the key properties of [(E)-1-[4-[3-[4-[(Z)-N-(4-methoxyphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-(hydroxymethyl)benzenesulfonate?
[(E)-1-[4-[3-[4-[(Z)-N-(4-methoxyphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-(hydroxymethyl)benzenesulfonate has a molecular weight of 736.74 g/mol, XLogP of 5.84, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[4-[3-[4-[(Z)-N-(4-methoxyphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-(hydroxymethyl)benzenesulfonate is sourced from PubChem (CID 58031080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).