CID 157296001

C22H23B3F2O7S — CID 157296001

IUPAC—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(C2)CC(OC(=O)C(F)(F)S(=O)(=O)O)(C4)C3)c1
InChIInChI=1S/C22H23B3F2O7S/c23-8-12-2-15(9-24)17(10-25)16(3-12)18(28)33-20-4-13-1-14(5-20)7-21(6-13,11-20)34-19(29)22(26,27)35(30,31)32/h2-3,13-14H,1,4-11H2,(H,30,31,32)
InChIKeyQCTHKEMFNBSTPR-UHFFFAOYSA-N
MW501.92 g/mol
LogP1.96
Rot. Bonds8

About CID 157296001

CID 157296001 (PubChem CID 157296001) has the molecular formula C22H23B3F2O7S and a molecular weight of 501.92 g/mol.

Molecular Properties

Compound NameCID 157296001
PubChem CID157296001
Molecular FormulaC22H23B3F2O7S
Molecular Weight501.92 g/mol
Exact Mass502.14
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(C2)CC(OC(=O)C(F)(F)S(=O)(=O)O)(C4)C3)c1
InChIInChI=1S/C22H23B3F2O7S/c23-8-12-2-15(9-24)17(10-25)16(3-12)18(28)33-20-4-13-1-14(5-20)7-21(6-13,11-20)34-19(29)22(26,27)35(30,31)32/h2-3,13-14H,1,4-11H2,(H,30,31,32)
InChIKeyQCTHKEMFNBSTPR-UHFFFAOYSA-N
XLogP1.96
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.92
LogP ≤ 51.96
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 164965860
CID 164965860
2-[[3-(2,2-difluoro-2-sulfoacetyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89295579
CID 174151981
CID 174151981
CID 157320836
CID 157320836
1,1-difluoro-2-[[3-(imidazole-1-carbonyloxy)-1-adamantyl]oxy]-2-oxoethanesulfonic acid
CID 88863070
CID 157279900
CID 157279900
1,1-difluoro-2-[[3-(5-hydroxynaphthalen-1-yl)oxycarbonyl-1-adamantyl]oxy]-2-oxoethanesulfonic acid
CID 88570390
CID 157086880
CID 157086880
1,1-difluoro-2-[[3-[(3-hydroxy-1-adamantyl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 88879176
1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxycarbonyloxymethoxy]ethanesulfonic acid
CID 155235987
2-[3-(1-adamantyloxy)-2-hydroxy-2-methyl-3-oxopropoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89409804
1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 58696662

Frequently Asked Questions

What is the IUPAC name of CID 157296001?
The IUPAC name of CID 157296001 (CID 157296001) is not available.
What is the SMILES notation for CID 157296001?
The canonical SMILES for CID 157296001 is [B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(C2)CC(OC(=O)C(F)(F)S(=O)(=O)O)(C4)C3)c1.
What is the InChIKey of CID 157296001?
The InChIKey is QCTHKEMFNBSTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23B3F2O7S/c23-8-12-2-15(9-24)17(10-25)16(3-12)18(28)33-20-4-13-1-14(5-20)7-21(6-13,11-20)34-19(29)22(26,27)35(30,31)32/h2-3,13-14H,1,4-11H2,(H,30,31,32).
What are the key properties of CID 157296001?
CID 157296001 has a molecular weight of 501.92 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157296001 is sourced from PubChem (CID 157296001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).