CID 173133935

C36H60F3IO9S3 — CID 173133935

IUPAC—
SMILESCCCCCCCCCCCCc1ccccc1[I+]c1ccccc1CCCCCCCCCCCC.O=S(=O)(O)F.O=S(=O)(O)F.O=S(=O)([O-])F
InChIInChI=1S/C36H58I.3FHO3S/c1-3-5-7-9-11-13-15-17-19-21-27-33-29-23-25-31-35(33)37-36-32-26-24-30-34(36)28-22-20-18-16-14-12-10-8-6-4-2;3*1-5(2,3)4/h23-26,29-32H,3-22,27-28H2,1-2H3;3*(H,2,3,4)/q+1;;;/p-1
InChIKeyFTQWVKDVFMAOLS-UHFFFAOYSA-M
MW916.97 g/mol
LogP7.68
Rot. Bonds24

About CID 173133935

CID 173133935 (PubChem CID 173133935) has the molecular formula C36H60F3IO9S3 and a molecular weight of 916.97 g/mol.

Molecular Properties

Compound NameCID 173133935
PubChem CID173133935
Molecular FormulaC36H60F3IO9S3
Molecular Weight916.97 g/mol
Exact Mass916.24
IUPAC Name—
SMILESCCCCCCCCCCCCc1ccccc1[I+]c1ccccc1CCCCCCCCCCCC.O=S(=O)(O)F.O=S(=O)(O)F.O=S(=O)([O-])F
InChIInChI=1S/C36H58I.3FHO3S/c1-3-5-7-9-11-13-15-17-19-21-27-33-29-23-25-31-35(33)37-36-32-26-24-30-34(36)28-22-20-18-16-14-12-10-8-6-4-2;3*1-5(2,3)4/h23-26,29-32H,3-22,27-28H2,1-2H3;3*(H,2,3,4)/q+1;;;/p-1
InChIKeyFTQWVKDVFMAOLS-UHFFFAOYSA-M
XLogP7.68
TPSA165.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.97
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

bis(2-nonadecylphenyl)iodanium
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CID 101306218
bis(2-hexylbenzenesulfonate);iron(2+)
CID 88621063
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Frequently Asked Questions

What is the IUPAC name of CID 173133935?
The IUPAC name of CID 173133935 (CID 173133935) is not available.
What is the SMILES notation for CID 173133935?
The canonical SMILES for CID 173133935 is CCCCCCCCCCCCc1ccccc1[I+]c1ccccc1CCCCCCCCCCCC.O=S(=O)(O)F.O=S(=O)(O)F.O=S(=O)([O-])F.
What is the InChIKey of CID 173133935?
The InChIKey is FTQWVKDVFMAOLS-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H58I.3FHO3S/c1-3-5-7-9-11-13-15-17-19-21-27-33-29-23-25-31-35(33)37-36-32-26-24-30-34(36)28-22-20-18-16-14-12-10-8-6-4-2;3*1-5(2,3)4/h23-26,29-32H,3-22,27-28H2,1-2H3;3*(H,2,3,4)/q+1;;;/p-1.
What are the key properties of CID 173133935?
CID 173133935 has a molecular weight of 916.97 g/mol, XLogP of 7.68, 24 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173133935 is sourced from PubChem (CID 173133935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).