CID 174065503

C19H16B3F3O10S2 — CID 174065503

IUPAC—
SMILES[B]Cc1c([B])cc([B])cc1C(=O)OC1C2CC3C1OS(=O)(=O)C3C2C(=O)OC(CS(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C19H16B3F3O10S2/c20-4-10-7(1-6(21)2-11(10)22)17(26)34-14-8-3-9-15(14)35-37(31,32)16(9)13(8)18(27)33-12(19(23,24)25)5-36(28,29)30/h1-2,8-9,12-16H,3-5H2,(H,28,29,30)
InChIKeyKXFDEEONCPSVTO-UHFFFAOYSA-N
MW557.89 g/mol
LogP-1.81
Rot. Bonds7

About CID 174065503

CID 174065503 (PubChem CID 174065503) has the molecular formula C19H16B3F3O10S2 and a molecular weight of 557.89 g/mol.

Molecular Properties

Compound NameCID 174065503
PubChem CID174065503
Molecular FormulaC19H16B3F3O10S2
Molecular Weight557.89 g/mol
Exact Mass558.04
IUPAC Name—
SMILES[B]Cc1c([B])cc([B])cc1C(=O)OC1C2CC3C1OS(=O)(=O)C3C2C(=O)OC(CS(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C19H16B3F3O10S2/c20-4-10-7(1-6(21)2-11(10)22)17(26)34-14-8-3-9-15(14)35-37(31,32)16(9)13(8)18(27)33-12(19(23,24)25)5-36(28,29)30/h1-2,8-9,12-16H,3-5H2,(H,28,29,30)
InChIKeyKXFDEEONCPSVTO-UHFFFAOYSA-N
XLogP-1.81
TPSA150.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.89
LogP ≤ 5-1.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3,3,3-Trifluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid
CID 132267746
2-[5,5-Dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 132267749
2-(2-Benzoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 156357629
3-(2-Benzoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluoropropane-1-sulfonic acid
CID 156357630
2-(2-Benzoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoroethanesulfonic acid
CID 156357631
4-(2-Benzoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid
CID 156357632
4-(2-Benzoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 156357633
6-(2-Benzoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2,2-tetrafluorohexane-1-sulfonic acid
CID 156357634
2-[(1R)-2-benzoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 156357692
1,1-Difluoro-2-[2-(naphthalene-2-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid
CID 156357693
3-(2-Benzoyloxy-5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluoropropane-1-sulfonic acid
CID 156357704
6-(2-Benzoyloxy-5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2,2-tetrafluorohexane-1-sulfonic acid
CID 156357705

Frequently Asked Questions

What is the IUPAC name of CID 174065503?
The IUPAC name of CID 174065503 (CID 174065503) is not available.
What is the SMILES notation for CID 174065503?
The canonical SMILES for CID 174065503 is [B]Cc1c([B])cc([B])cc1C(=O)OC1C2CC3C1OS(=O)(=O)C3C2C(=O)OC(CS(=O)(=O)O)C(F)(F)F.
What is the InChIKey of CID 174065503?
The InChIKey is KXFDEEONCPSVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16B3F3O10S2/c20-4-10-7(1-6(21)2-11(10)22)17(26)34-14-8-3-9-15(14)35-37(31,32)16(9)13(8)18(27)33-12(19(23,24)25)5-36(28,29)30/h1-2,8-9,12-16H,3-5H2,(H,28,29,30).
What are the key properties of CID 174065503?
CID 174065503 has a molecular weight of 557.89 g/mol, XLogP of -1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174065503 is sourced from PubChem (CID 174065503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).