CID 158705201

C19H15F3O5S3 — CID 158705201

IUPAC—
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)=[S+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H15O2S2.CHF3O3S/c19-21(20)22(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;2-1(3,4)8(5,6)7/h1-15H;(H,5,6,7)/q+1;/p-1
InChIKeyIIAJBBAFWAHOHE-UHFFFAOYSA-M
MW476.52 g/mol
LogP4.16
Rot. Bonds3

About CID 158705201

CID 158705201 (PubChem CID 158705201) has the molecular formula C19H15F3O5S3 and a molecular weight of 476.52 g/mol.

Molecular Properties

Compound NameCID 158705201
PubChem CID158705201
Molecular FormulaC19H15F3O5S3
Molecular Weight476.52 g/mol
Exact Mass476.00
IUPAC Name—
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)=[S+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H15O2S2.CHF3O3S/c19-21(20)22(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;2-1(3,4)8(5,6)7/h1-15H;(H,5,6,7)/q+1;/p-1
InChIKeyIIAJBBAFWAHOHE-UHFFFAOYSA-M
XLogP4.16
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158705201?
The IUPAC name of CID 158705201 (CID 158705201) is not available.
What is the SMILES notation for CID 158705201?
The canonical SMILES for CID 158705201 is O=S(=O)([O-])C(F)(F)F.O=S(=O)=[S+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 158705201?
The InChIKey is IIAJBBAFWAHOHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15O2S2.CHF3O3S/c19-21(20)22(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;2-1(3,4)8(5,6)7/h1-15H;(H,5,6,7)/q+1;/p-1.
What are the key properties of CID 158705201?
CID 158705201 has a molecular weight of 476.52 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158705201 is sourced from PubChem (CID 158705201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).