CID 167585890

C20H21B3F2O8S — CID 167585890

IUPAC—
SMILES[B]Cc1cc(C[B])c(OC(=O)C2C3CCC(O3)C2C(=O)OC(CS(=O)(=O)O)C(F)F)c(C[B])c1
InChIInChI=1S/C20H21B3F2O8S/c21-5-9-3-10(6-22)17(11(4-9)7-23)33-20(27)16-13-2-1-12(31-13)15(16)19(26)32-14(18(24)25)8-34(28,29)30/h3-4,12-16,18H,1-2,5-8H2,(H,28,29,30)
InChIKeyBGCKDCAPMJBZOS-UHFFFAOYSA-N
MW491.88 g/mol
LogP0.46
Rot. Bonds10

About CID 167585890

CID 167585890 (PubChem CID 167585890) has the molecular formula C20H21B3F2O8S and a molecular weight of 491.88 g/mol.

Molecular Properties

Compound NameCID 167585890
PubChem CID167585890
Molecular FormulaC20H21B3F2O8S
Molecular Weight491.88 g/mol
Exact Mass492.12
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(OC(=O)C2C3CCC(O3)C2C(=O)OC(CS(=O)(=O)O)C(F)F)c(C[B])c1
InChIInChI=1S/C20H21B3F2O8S/c21-5-9-3-10(6-22)17(11(4-9)7-23)33-20(27)16-13-2-1-12(31-13)15(16)19(26)32-14(18(24)25)8-34(28,29)30/h3-4,12-16,18H,1-2,5-8H2,(H,28,29,30)
InChIKeyBGCKDCAPMJBZOS-UHFFFAOYSA-N
XLogP0.46
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.88
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid
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CID 163762790
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3-(1-azido-2,2-difluoroethoxy)carbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of CID 167585890?
The IUPAC name of CID 167585890 (CID 167585890) is not available.
What is the SMILES notation for CID 167585890?
The canonical SMILES for CID 167585890 is [B]Cc1cc(C[B])c(OC(=O)C2C3CCC(O3)C2C(=O)OC(CS(=O)(=O)O)C(F)F)c(C[B])c1.
What is the InChIKey of CID 167585890?
The InChIKey is BGCKDCAPMJBZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21B3F2O8S/c21-5-9-3-10(6-22)17(11(4-9)7-23)33-20(27)16-13-2-1-12(31-13)15(16)19(26)32-14(18(24)25)8-34(28,29)30/h3-4,12-16,18H,1-2,5-8H2,(H,28,29,30).
What are the key properties of CID 167585890?
CID 167585890 has a molecular weight of 491.88 g/mol, XLogP of 0.46, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167585890 is sourced from PubChem (CID 167585890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).