CID 174065472

C19H18B3F3O7S — CID 174065472

IUPAC—
SMILES[B]Cc1c([B])cc([B])cc1C(=O)OC1CC2CC1CC2C(=O)OC(CS(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C19H18B3F3O7S/c20-6-13-12(4-10(21)5-14(13)22)18(27)31-15-3-8-1-9(15)2-11(8)17(26)32-16(19(23,24)25)7-33(28,29)30/h4-5,8-9,11,15-16H,1-3,6-7H2,(H,28,29,30)
InChIKeyQXPGEIATDZUJFS-UHFFFAOYSA-N
MW479.84 g/mol
LogP-0.12
Rot. Bonds7

About CID 174065472

CID 174065472 (PubChem CID 174065472) has the molecular formula C19H18B3F3O7S and a molecular weight of 479.84 g/mol.

Molecular Properties

Compound NameCID 174065472
PubChem CID174065472
Molecular FormulaC19H18B3F3O7S
Molecular Weight479.84 g/mol
Exact Mass480.10
IUPAC Name—
SMILES[B]Cc1c([B])cc([B])cc1C(=O)OC1CC2CC1CC2C(=O)OC(CS(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C19H18B3F3O7S/c20-6-13-12(4-10(21)5-14(13)22)18(27)31-15-3-8-1-9(15)2-11(8)17(26)32-16(19(23,24)25)7-33(28,29)30/h4-5,8-9,11,15-16H,1-3,6-7H2,(H,28,29,30)
InChIKeyQXPGEIATDZUJFS-UHFFFAOYSA-N
XLogP-0.12
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.84
LogP ≤ 5-0.12
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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Frequently Asked Questions

What is the IUPAC name of CID 174065472?
The IUPAC name of CID 174065472 (CID 174065472) is not available.
What is the SMILES notation for CID 174065472?
The canonical SMILES for CID 174065472 is [B]Cc1c([B])cc([B])cc1C(=O)OC1CC2CC1CC2C(=O)OC(CS(=O)(=O)O)C(F)(F)F.
What is the InChIKey of CID 174065472?
The InChIKey is QXPGEIATDZUJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18B3F3O7S/c20-6-13-12(4-10(21)5-14(13)22)18(27)31-15-3-8-1-9(15)2-11(8)17(26)32-16(19(23,24)25)7-33(28,29)30/h4-5,8-9,11,15-16H,1-3,6-7H2,(H,28,29,30).
What are the key properties of CID 174065472?
CID 174065472 has a molecular weight of 479.84 g/mol, XLogP of -0.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174065472 is sourced from PubChem (CID 174065472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).