CID 174065483

C15H13B4F3O7S — CID 174065483

IUPAC—
SMILES[B]Cc1c([B])c(C[B])c(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)c(C(=O)OCC)c1[B]
InChIInChI=1S/C15H13B4F3O7S/c1-2-28-13(23)10-9(6(3-16)11(18)7(4-17)12(10)19)14(24)29-8(15(20,21)22)5-30(25,26)27/h8H,2-5H2,1H3,(H,25,26,27)
InChIKeyMUFLUGQDTMZESV-UHFFFAOYSA-N
MW437.57 g/mol
LogP-1.24
Rot. Bonds8

About CID 174065483

CID 174065483 (PubChem CID 174065483) has the molecular formula C15H13B4F3O7S and a molecular weight of 437.57 g/mol.

Molecular Properties

Compound NameCID 174065483
PubChem CID174065483
Molecular FormulaC15H13B4F3O7S
Molecular Weight437.57 g/mol
Exact Mass438.07
IUPAC Name—
SMILES[B]Cc1c([B])c(C[B])c(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)c(C(=O)OCC)c1[B]
InChIInChI=1S/C15H13B4F3O7S/c1-2-28-13(23)10-9(6(3-16)11(18)7(4-17)12(10)19)14(24)29-8(15(20,21)22)5-30(25,26)27/h8H,2-5H2,1H3,(H,25,26,27)
InChIKeyMUFLUGQDTMZESV-UHFFFAOYSA-N
XLogP-1.24
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 5-1.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 174065490
CID 174065490
CID 165107425
CID 165107425
CID 157118011
CID 157118011
CID 174065471
CID 174065471
2-(3,4-dimethylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 159813657
2-(4-bromobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 129061693
CID 158808190
CID 158808190
3,3,3-trifluoro-2-(3-methoxy-4-methylbenzoyl)oxypropane-1-sulfonic acid
CID 159037104
CID 157279900
CID 157279900
3,3,3-trifluoro-2-hexadecanoyloxypropane-1-sulfonic acid
CID 129061685
2-[4-(dimethylamino)-3-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 157336379
2-(2-bromo-4-fluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 129061687

Frequently Asked Questions

What is the IUPAC name of CID 174065483?
The IUPAC name of CID 174065483 (CID 174065483) is not available.
What is the SMILES notation for CID 174065483?
The canonical SMILES for CID 174065483 is [B]Cc1c([B])c(C[B])c(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)c(C(=O)OCC)c1[B].
What is the InChIKey of CID 174065483?
The InChIKey is MUFLUGQDTMZESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13B4F3O7S/c1-2-28-13(23)10-9(6(3-16)11(18)7(4-17)12(10)19)14(24)29-8(15(20,21)22)5-30(25,26)27/h8H,2-5H2,1H3,(H,25,26,27).
What are the key properties of CID 174065483?
CID 174065483 has a molecular weight of 437.57 g/mol, XLogP of -1.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174065483 is sourced from PubChem (CID 174065483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).