CID 11091952

C13H13F6NO4S2Ti+2 — CID 11091952

IUPAC—
SMILESO=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[CH3-].[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Ti+4]
InChIInChI=1S/2C5H5.C2F6NO4S2.CH3.Ti/c2*1-2-4-5-3-1;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;;/h2*1-5H;;1H3;/q;;2*-1;+4
InChIKeyHWGVRBDOPLPBNB-UHFFFAOYSA-N
MW473.24 g/mol
LogP3.55
Rot. Bonds2

About CID 11091952

CID 11091952 (PubChem CID 11091952) has the molecular formula C13H13F6NO4S2Ti+2 and a molecular weight of 473.24 g/mol.

Molecular Properties

Compound NameCID 11091952
PubChem CID11091952
Molecular FormulaC13H13F6NO4S2Ti+2
Molecular Weight473.24 g/mol
Exact Mass472.97
IUPAC Name—
SMILESO=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[CH3-].[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Ti+4]
InChIInChI=1S/2C5H5.C2F6NO4S2.CH3.Ti/c2*1-2-4-5-3-1;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;;/h2*1-5H;;1H3;/q;;2*-1;+4
InChIKeyHWGVRBDOPLPBNB-UHFFFAOYSA-N
XLogP3.55
TPSA82.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.24
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 11091952?
The IUPAC name of CID 11091952 (CID 11091952) is not available.
What is the SMILES notation for CID 11091952?
The canonical SMILES for CID 11091952 is O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[CH3-].[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Ti+4].
What is the InChIKey of CID 11091952?
The InChIKey is HWGVRBDOPLPBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H5.C2F6NO4S2.CH3.Ti/c2*1-2-4-5-3-1;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;;/h2*1-5H;;1H3;/q;;2*-1;+4.
What are the key properties of CID 11091952?
CID 11091952 has a molecular weight of 473.24 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11091952 is sourced from PubChem (CID 11091952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).