CID 174065471

C18H12B3F3O7S — CID 174065471

IUPAC—
SMILES[B]Cc1c([B])cc([B])cc1C(=O)Oc1ccc(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)cc1
InChIInChI=1S/C18H12B3F3O7S/c19-7-13-12(5-10(20)6-14(13)21)17(26)30-11-3-1-9(2-4-11)16(25)31-15(18(22,23)24)8-32(27,28)29/h1-6,15H,7-8H2,(H,27,28,29)
InChIKeyKFEFKBWAFRNIET-UHFFFAOYSA-N
MW461.78 g/mol
LogP0.14
Rot. Bonds7

About CID 174065471

CID 174065471 (PubChem CID 174065471) has the molecular formula C18H12B3F3O7S and a molecular weight of 461.78 g/mol.

Molecular Properties

Compound NameCID 174065471
PubChem CID174065471
Molecular FormulaC18H12B3F3O7S
Molecular Weight461.78 g/mol
Exact Mass462.05
IUPAC Name—
SMILES[B]Cc1c([B])cc([B])cc1C(=O)Oc1ccc(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)cc1
InChIInChI=1S/C18H12B3F3O7S/c19-7-13-12(5-10(20)6-14(13)21)17(26)30-11-3-1-9(2-4-11)16(25)31-15(18(22,23)24)8-32(27,28)29/h1-6,15H,7-8H2,(H,27,28,29)
InChIKeyKFEFKBWAFRNIET-UHFFFAOYSA-N
XLogP0.14
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.78
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

CID 158808190
CID 158808190
CID 174065503
CID 174065503
2-(4-bromobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 129061693
2-(3,4-dimethylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 159813657
CID 165107425
CID 165107425
3,3,3-trifluoro-2-(3-methoxy-4-methylbenzoyl)oxypropane-1-sulfonic acid
CID 159037104
2-(2-bromo-4-fluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 129061687
2-[4-(dimethylamino)-3-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 157336379
CID 174065483
CID 174065483
3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonic acid
CID 158485798
CID 157279900
CID 157279900
CID 174093755
CID 174093755

Frequently Asked Questions

What is the IUPAC name of CID 174065471?
The IUPAC name of CID 174065471 (CID 174065471) is not available.
What is the SMILES notation for CID 174065471?
The canonical SMILES for CID 174065471 is [B]Cc1c([B])cc([B])cc1C(=O)Oc1ccc(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)cc1.
What is the InChIKey of CID 174065471?
The InChIKey is KFEFKBWAFRNIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12B3F3O7S/c19-7-13-12(5-10(20)6-14(13)21)17(26)30-11-3-1-9(2-4-11)16(25)31-15(18(22,23)24)8-32(27,28)29/h1-6,15H,7-8H2,(H,27,28,29).
What are the key properties of CID 174065471?
CID 174065471 has a molecular weight of 461.78 g/mol, XLogP of 0.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174065471 is sourced from PubChem (CID 174065471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).