CID 11250296

C19H21INO3S — CID 11250296

IUPAC—
SMILESCC(C)(C)[C@H]1COC([C]2[C](I)[CH][CH][C]2c2ccc(S(C)(=O)=O)cc2)=N1
InChIInChI=1S/C19H21INO3S/c1-19(2,3)16-11-24-18(21-16)17-14(9-10-15(17)20)12-5-7-13(8-6-12)25(4,22)23/h5-10,16H,11H2,1-4H3/t16-/m1/s1
InChIKeyBQYVGPMXIZJFMD-MRXNPFEDSA-N
MW470.35 g/mol
LogP3.82
Rot. Bonds3

About CID 11250296

CID 11250296 (PubChem CID 11250296) has the molecular formula C19H21INO3S and a molecular weight of 470.35 g/mol.

Molecular Properties

Compound NameCID 11250296
PubChem CID11250296
Molecular FormulaC19H21INO3S
Molecular Weight470.35 g/mol
Exact Mass470.03
IUPAC Name—
SMILESCC(C)(C)[C@H]1COC([C]2[C](I)[CH][CH][C]2c2ccc(S(C)(=O)=O)cc2)=N1
InChIInChI=1S/C19H21INO3S/c1-19(2,3)16-11-24-18(21-16)17-14(9-10-15(17)20)12-5-7-13(8-6-12)25(4,22)23/h5-10,16H,11H2,1-4H3/t16-/m1/s1
InChIKeyBQYVGPMXIZJFMD-MRXNPFEDSA-N
XLogP3.82
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.35
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 11250296?
The IUPAC name of CID 11250296 (CID 11250296) is not available.
What is the SMILES notation for CID 11250296?
The canonical SMILES for CID 11250296 is CC(C)(C)[C@H]1COC([C]2[C](I)[CH][CH][C]2c2ccc(S(C)(=O)=O)cc2)=N1.
What is the InChIKey of CID 11250296?
The InChIKey is BQYVGPMXIZJFMD-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H21INO3S/c1-19(2,3)16-11-24-18(21-16)17-14(9-10-15(17)20)12-5-7-13(8-6-12)25(4,22)23/h5-10,16H,11H2,1-4H3/t16-/m1/s1.
What are the key properties of CID 11250296?
CID 11250296 has a molecular weight of 470.35 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11250296 is sourced from PubChem (CID 11250296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).