propane-1-sulfonic acid;N-[2,2,2-trifluoro-1-[4-[3-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethyl]propane-1-sulfonohydrazide

C25H33F6N3O8S2 — CID 158157928

About propane-1-sulfonic acid;N-[2,2,2-trifluoro-1-[4-[3-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethyl]propane-1-sulfonohydrazide

propane-1-sulfonic acid;N-[2,2,2-trifluoro-1-[4-[3-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethyl]propane-1-sulfonohydrazide (PubChem CID 158157928) has the molecular formula C25H33F6N3O8S2 and a molecular weight of 681.67 g/mol. Its IUPAC name is propane-1-sulfonic acid;N-[2,2,2-trifluoro-1-[4-[3-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethyl]propane-1-sulfonohydrazide.

Molecular Properties

• Compound Name: propane-1-sulfonic acid;N-[2,2,2-trifluoro-1-[4-[3-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethyl]propane-1-sulfonohydrazide
• PubChem CID: 158157928
• Molecular Formula: C25H33F6N3O8S2
• Molecular Weight: 681.67 g/mol
• Exact Mass: 681.16
• IUPAC Name: propane-1-sulfonic acid;N-[2,2,2-trifluoro-1-[4-[3-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethyl]propane-1-sulfonohydrazide
• SMILES: CCCS(=O)(=O)N(N)C(c1ccc(OCCCOc2ccc(C(=NO)C(F)(F)F)cc2)cc1)C(F)(F)F.CCCS(=O)(=O)O
• InChI: InChI=1S/C22H25F6N3O5S.C3H8O3S/c1-2-14-37(33,34)31(29)20(22(26,27)28)16-6-10-18(11-7-16)36-13-3-12-35-17-8-4-15(5-9-17)19(30-32)21(23,24)25;1-2-3-7(4,5)6/h4-11,20,32H,2-3,12-14,29H2,1H3;2-3H2,1H3,(H,4,5,6)
• InChIKey: FVXNPTIZSJEGRM-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 168.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.67
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propane-1-sulfonic acid;N-[2,2,2-trifluoro-1-[4-[3-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethyl]propane-1-sulfonohydrazide?

The IUPAC name of propane-1-sulfonic acid;N-[2,2,2-trifluoro-1-[4-[3-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethyl]propane-1-sulfonohydrazide (CID 158157928) is propane-1-sulfonic acid;N-[2,2,2-trifluoro-1-[4-[3-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethyl]propane-1-sulfonohydrazide.

What is the SMILES notation for propane-1-sulfonic acid;N-[2,2,2-trifluoro-1-[4-[3-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethyl]propane-1-sulfonohydrazide?

The canonical SMILES for propane-1-sulfonic acid;N-[2,2,2-trifluoro-1-[4-[3-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethyl]propane-1-sulfonohydrazide is CCCS(=O)(=O)N(N)C(c1ccc(OCCCOc2ccc(C(=NO)C(F)(F)F)cc2)cc1)C(F)(F)F.CCCS(=O)(=O)O.

What is the InChIKey of propane-1-sulfonic acid;N-[2,2,2-trifluoro-1-[4-[3-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethyl]propane-1-sulfonohydrazide?

The InChIKey is FVXNPTIZSJEGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F6N3O5S.C3H8O3S/c1-2-14-37(33,34)31(29)20(22(26,27)28)16-6-10-18(11-7-16)36-13-3-12-35-17-8-4-15(5-9-17)19(30-32)21(23,24)25;1-2-3-7(4,5)6/h4-11,20,32H,2-3,12-14,29H2,1H3;2-3H2,1H3,(H,4,5,6).

What are the key properties of propane-1-sulfonic acid;N-[2,2,2-trifluoro-1-[4-[3-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethyl]propane-1-sulfonohydrazide?

propane-1-sulfonic acid;N-[2,2,2-trifluoro-1-[4-[3-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethyl]propane-1-sulfonohydrazide has a molecular weight of 681.67 g/mol, XLogP of 5.08, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propane-1-sulfonic acid;N-[2,2,2-trifluoro-1-[4-[3-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethyl]propane-1-sulfonohydrazide is sourced from PubChem (CID 158157928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).