CID 70231075

C28H24BrNNaO5S — CID 70231075

IUPAC—
SMILESCOc1ccc(Cc2ccc3ccccc3c2)c(/C=C/C(=O)NS(=O)(=O)c2cc(Br)ccc2OC)c1.[Na]
InChIInChI=1S/C28H24BrNO5S.Na/c1-34-25-12-9-22(16-19-7-8-20-5-3-4-6-21(20)15-19)23(17-25)10-14-28(31)30-36(32,33)27-18-24(29)11-13-26(27)35-2;/h3-15,17-18H,16H2,1-2H3,(H,30,31);/b14-10+;
InChIKeyCPESSCPHTDZUFV-KMZJGFRYSA-N
MW589.46 g/mol
LogP5.35
Rot. Bonds8

About CID 70231075

CID 70231075 (PubChem CID 70231075) has the molecular formula C28H24BrNNaO5S and a molecular weight of 589.46 g/mol.

Molecular Properties

Compound NameCID 70231075
PubChem CID70231075
Molecular FormulaC28H24BrNNaO5S
Molecular Weight589.46 g/mol
Exact Mass588.05
IUPAC Name—
SMILESCOc1ccc(Cc2ccc3ccccc3c2)c(/C=C/C(=O)NS(=O)(=O)c2cc(Br)ccc2OC)c1.[Na]
InChIInChI=1S/C28H24BrNO5S.Na/c1-34-25-12-9-22(16-19-7-8-20-5-3-4-6-21(20)15-19)23(17-25)10-14-28(31)30-36(32,33)27-18-24(29)11-13-26(27)35-2;/h3-15,17-18H,16H2,1-2H3,(H,30,31);/b14-10+;
InChIKeyCPESSCPHTDZUFV-KMZJGFRYSA-N
XLogP5.35
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.46
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 70231075?
The IUPAC name of CID 70231075 (CID 70231075) is not available.
What is the SMILES notation for CID 70231075?
The canonical SMILES for CID 70231075 is COc1ccc(Cc2ccc3ccccc3c2)c(/C=C/C(=O)NS(=O)(=O)c2cc(Br)ccc2OC)c1.[Na].
What is the InChIKey of CID 70231075?
The InChIKey is CPESSCPHTDZUFV-KMZJGFRYSA-N. The full InChI is InChI=1S/C28H24BrNO5S.Na/c1-34-25-12-9-22(16-19-7-8-20-5-3-4-6-21(20)15-19)23(17-25)10-14-28(31)30-36(32,33)27-18-24(29)11-13-26(27)35-2;/h3-15,17-18H,16H2,1-2H3,(H,30,31);/b14-10+;.
What are the key properties of CID 70231075?
CID 70231075 has a molecular weight of 589.46 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70231075 is sourced from PubChem (CID 70231075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).