CID 163762790

C26H23B5F2O8S — CID 163762790

IUPAC—
SMILES[B]Cc1ccc(OC(=O)C2CC(C(=O)Oc3c(C[B])cc([B])cc3C[B])CCC2C(=O)C(F)(F)S(=O)(=O)O)c(C[B])c1
InChIInChI=1S/C26H23B5F2O8S/c27-9-13-1-4-21(15(5-13)10-28)40-25(36)20-8-14(2-3-19(20)23(34)26(32,33)42(37,38)39)24(35)41-22-16(11-29)6-18(31)7-17(22)12-30/h1,4-7,14,19-20H,2-3,8-12H2,(H,37,38,39)
InChIKeySZXVGLAFNVPZQO-UHFFFAOYSA-N
MW587.59 g/mol
LogP0.75
Rot. Bonds11

About CID 163762790

CID 163762790 (PubChem CID 163762790) has the molecular formula C26H23B5F2O8S and a molecular weight of 587.59 g/mol.

Molecular Properties

Compound NameCID 163762790
PubChem CID163762790
Molecular FormulaC26H23B5F2O8S
Molecular Weight587.59 g/mol
Exact Mass588.15
IUPAC Name—
SMILES[B]Cc1ccc(OC(=O)C2CC(C(=O)Oc3c(C[B])cc([B])cc3C[B])CCC2C(=O)C(F)(F)S(=O)(=O)O)c(C[B])c1
InChIInChI=1S/C26H23B5F2O8S/c27-9-13-1-4-21(15(5-13)10-28)40-25(36)20-8-14(2-3-19(20)23(34)26(32,33)42(37,38)39)24(35)41-22-16(11-29)6-18(31)7-17(22)12-30/h1,4-7,14,19-20H,2-3,8-12H2,(H,37,38,39)
InChIKeySZXVGLAFNVPZQO-UHFFFAOYSA-N
XLogP0.75
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.59
LogP ≤ 50.75
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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Frequently Asked Questions

What is the IUPAC name of CID 163762790?
The IUPAC name of CID 163762790 (CID 163762790) is not available.
What is the SMILES notation for CID 163762790?
The canonical SMILES for CID 163762790 is [B]Cc1ccc(OC(=O)C2CC(C(=O)Oc3c(C[B])cc([B])cc3C[B])CCC2C(=O)C(F)(F)S(=O)(=O)O)c(C[B])c1.
What is the InChIKey of CID 163762790?
The InChIKey is SZXVGLAFNVPZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23B5F2O8S/c27-9-13-1-4-21(15(5-13)10-28)40-25(36)20-8-14(2-3-19(20)23(34)26(32,33)42(37,38)39)24(35)41-22-16(11-29)6-18(31)7-17(22)12-30/h1,4-7,14,19-20H,2-3,8-12H2,(H,37,38,39).
What are the key properties of CID 163762790?
CID 163762790 has a molecular weight of 587.59 g/mol, XLogP of 0.75, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163762790 is sourced from PubChem (CID 163762790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).