CID 162782197

C20H29INO8S — CID 162782197

IUPAC—
SMILESCC(I)C(=O)OC1C2CC3C1OS(=O)(=O)C3C2C(=O)OC1CC(C)(C)N([O])C(C)(C)C1
InChIInChI=1S/C20H29INO8S/c1-9(21)17(23)29-14-11-6-12-15(14)30-31(26,27)16(12)13(11)18(24)28-10-7-19(2,3)22(25)20(4,5)8-10/h9-16H,6-8H2,1-5H3
InChIKeyLURYVASHHQWQJG-UHFFFAOYSA-N
MW570.42 g/mol
LogP2.00
Rot. Bonds4

About CID 162782197

CID 162782197 (PubChem CID 162782197) has the molecular formula C20H29INO8S and a molecular weight of 570.42 g/mol.

Molecular Properties

Compound NameCID 162782197
PubChem CID162782197
Molecular FormulaC20H29INO8S
Molecular Weight570.42 g/mol
Exact Mass570.07
IUPAC Name—
SMILESCC(I)C(=O)OC1C2CC3C1OS(=O)(=O)C3C2C(=O)OC1CC(C)(C)N([O])C(C)(C)C1
InChIInChI=1S/C20H29INO8S/c1-9(21)17(23)29-14-11-6-12-15(14)30-31(26,27)16(12)13(11)18(24)28-10-7-19(2,3)22(25)20(4,5)8-10/h9-16H,6-8H2,1-5H3
InChIKeyLURYVASHHQWQJG-UHFFFAOYSA-N
XLogP2.00
TPSA119.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.42
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162782197?
The IUPAC name of CID 162782197 (CID 162782197) is not available.
What is the SMILES notation for CID 162782197?
The canonical SMILES for CID 162782197 is CC(I)C(=O)OC1C2CC3C1OS(=O)(=O)C3C2C(=O)OC1CC(C)(C)N([O])C(C)(C)C1.
What is the InChIKey of CID 162782197?
The InChIKey is LURYVASHHQWQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29INO8S/c1-9(21)17(23)29-14-11-6-12-15(14)30-31(26,27)16(12)13(11)18(24)28-10-7-19(2,3)22(25)20(4,5)8-10/h9-16H,6-8H2,1-5H3.
What are the key properties of CID 162782197?
CID 162782197 has a molecular weight of 570.42 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162782197 is sourced from PubChem (CID 162782197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).