CID 89159087

C25H29AsFN2O5S — CID 89159087

IUPAC—
SMILESCCN(CC)C/C=C\c1cc(F)ccc1S(=O)(=O)[As]c1ccc2c(c1C(=O)O)OC[C@H]1CCCN21
InChIInChI=1S/C25H29AsFN2O5S/c1-3-28(4-2)13-5-7-17-15-18(27)9-12-22(17)35(32,33)26-20-10-11-21-24(23(20)25(30)31)34-16-19-8-6-14-29(19)21/h5,7,9-12,15,19H,3-4,6,8,13-14,16H2,1-2H3,(H,30,31)/b7-5-/t19-/m1/s1
InChIKeyATQFGZSIXADZLT-SUOMESGTSA-N
MW563.50 g/mol
LogP2.96
Rot. Bonds9

About CID 89159087

CID 89159087 (PubChem CID 89159087) has the molecular formula C25H29AsFN2O5S and a molecular weight of 563.50 g/mol.

Molecular Properties

Compound NameCID 89159087
PubChem CID89159087
Molecular FormulaC25H29AsFN2O5S
Molecular Weight563.50 g/mol
Exact Mass563.10
IUPAC Name—
SMILESCCN(CC)C/C=C\c1cc(F)ccc1S(=O)(=O)[As]c1ccc2c(c1C(=O)O)OC[C@H]1CCCN21
InChIInChI=1S/C25H29AsFN2O5S/c1-3-28(4-2)13-5-7-17-15-18(27)9-12-22(17)35(32,33)26-20-10-11-21-24(23(20)25(30)31)34-16-19-8-6-14-29(19)21/h5,7,9-12,15,19H,3-4,6,8,13-14,16H2,1-2H3,(H,30,31)/b7-5-/t19-/m1/s1
InChIKeyATQFGZSIXADZLT-SUOMESGTSA-N
XLogP2.96
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.50
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89159087?
The IUPAC name of CID 89159087 (CID 89159087) is not available.
What is the SMILES notation for CID 89159087?
The canonical SMILES for CID 89159087 is CCN(CC)C/C=C\c1cc(F)ccc1S(=O)(=O)[As]c1ccc2c(c1C(=O)O)OC[C@H]1CCCN21.
What is the InChIKey of CID 89159087?
The InChIKey is ATQFGZSIXADZLT-SUOMESGTSA-N. The full InChI is InChI=1S/C25H29AsFN2O5S/c1-3-28(4-2)13-5-7-17-15-18(27)9-12-22(17)35(32,33)26-20-10-11-21-24(23(20)25(30)31)34-16-19-8-6-14-29(19)21/h5,7,9-12,15,19H,3-4,6,8,13-14,16H2,1-2H3,(H,30,31)/b7-5-/t19-/m1/s1.
What are the key properties of CID 89159087?
CID 89159087 has a molecular weight of 563.50 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89159087 is sourced from PubChem (CID 89159087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).