CID 147390045

C22H28O5S — CID 147390045

IUPAC—
SMILESO=S(=O)(CC1CCC2(CC1)OO[C@]1(O2)C2CC3CC(C2)C1C3)c1ccccc1
InChIInChI=1S/C22H28O5S/c23-28(24,19-4-2-1-3-5-19)14-15-6-8-21(9-7-15)25-22(27-26-21)18-11-16-10-17(13-18)20(22)12-16/h1-5,15-18,20H,6-14H2/t15?,16?,17?,18?,20?,21?,22-/m1/s1
InChIKeyDMRLZTZMNNKKRZ-LABRIYFPSA-N
MW404.53 g/mol
LogP4.09
Rot. Bonds3

About CID 147390045

CID 147390045 (PubChem CID 147390045) has the molecular formula C22H28O5S and a molecular weight of 404.53 g/mol.

Molecular Properties

Compound NameCID 147390045
PubChem CID147390045
Molecular FormulaC22H28O5S
Molecular Weight404.53 g/mol
Exact Mass404.17
IUPAC Name—
SMILESO=S(=O)(CC1CCC2(CC1)OO[C@]1(O2)C2CC3CC(C2)C1C3)c1ccccc1
InChIInChI=1S/C22H28O5S/c23-28(24,19-4-2-1-3-5-19)14-15-6-8-21(9-7-15)25-22(27-26-21)18-11-16-10-17(13-18)20(22)12-16/h1-5,15-18,20H,6-14H2/t15?,16?,17?,18?,20?,21?,22-/m1/s1
InChIKeyDMRLZTZMNNKKRZ-LABRIYFPSA-N
XLogP4.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 147390045?
The IUPAC name of CID 147390045 (CID 147390045) is not available.
What is the SMILES notation for CID 147390045?
The canonical SMILES for CID 147390045 is O=S(=O)(CC1CCC2(CC1)OO[C@]1(O2)C2CC3CC(C2)C1C3)c1ccccc1.
What is the InChIKey of CID 147390045?
The InChIKey is DMRLZTZMNNKKRZ-LABRIYFPSA-N. The full InChI is InChI=1S/C22H28O5S/c23-28(24,19-4-2-1-3-5-19)14-15-6-8-21(9-7-15)25-22(27-26-21)18-11-16-10-17(13-18)20(22)12-16/h1-5,15-18,20H,6-14H2/t15?,16?,17?,18?,20?,21?,22-/m1/s1.
What are the key properties of CID 147390045?
CID 147390045 has a molecular weight of 404.53 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 147390045 is sourced from PubChem (CID 147390045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).