1-[5-(4-fluorosulfonyloxyphenyl)sulfanyl-3-hydroperoxy-2-methylpentan-2-yl]adamantane

C22H31FO5S2 — CID 123364495

IUPAC1-[5-(4-fluorosulfonyloxyphenyl)sulfanyl-3-hydroperoxy-2-methylpentan-2-yl]adamantane
SMILESCC(C)(C(CCSc1ccc(OS(=O)(=O)F)cc1)OO)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H31FO5S2/c1-21(2,22-12-15-9-16(13-22)11-17(10-15)14-22)20(27-24)7-8-29-19-5-3-18(4-6-19)28-30(23,25)26/h3-6,15-17,20,24H,7-14H2,1-2H3
InChIKeyQWMCKRSYUYCQQK-UHFFFAOYSA-N
MW458.62 g/mol
LogP5.86
Rot. Bonds9

About 1-[5-(4-fluorosulfonyloxyphenyl)sulfanyl-3-hydroperoxy-2-methylpentan-2-yl]adamantane

1-[5-(4-fluorosulfonyloxyphenyl)sulfanyl-3-hydroperoxy-2-methylpentan-2-yl]adamantane (PubChem CID 123364495) has the molecular formula C22H31FO5S2 and a molecular weight of 458.62 g/mol. Its IUPAC name is 1-[5-(4-fluorosulfonyloxyphenyl)sulfanyl-3-hydroperoxy-2-methylpentan-2-yl]adamantane.

Molecular Properties

Compound Name1-[5-(4-fluorosulfonyloxyphenyl)sulfanyl-3-hydroperoxy-2-methylpentan-2-yl]adamantane
PubChem CID123364495
Molecular FormulaC22H31FO5S2
Molecular Weight458.62 g/mol
Exact Mass458.16
IUPAC Name1-[5-(4-fluorosulfonyloxyphenyl)sulfanyl-3-hydroperoxy-2-methylpentan-2-yl]adamantane
SMILESCC(C)(C(CCSc1ccc(OS(=O)(=O)F)cc1)OO)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H31FO5S2/c1-21(2,22-12-15-9-16(13-22)11-17(10-15)14-22)20(27-24)7-8-29-19-5-3-18(4-6-19)28-30(23,25)26/h3-6,15-17,20,24H,7-14H2,1-2H3
InChIKeyQWMCKRSYUYCQQK-UHFFFAOYSA-N
XLogP5.86
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.62
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-fluorosulfonyloxyphenyl)sulfanyl-3-hydroperoxy-2-methylpentan-2-yl]adamantane?
The IUPAC name of 1-[5-(4-fluorosulfonyloxyphenyl)sulfanyl-3-hydroperoxy-2-methylpentan-2-yl]adamantane (CID 123364495) is 1-[5-(4-fluorosulfonyloxyphenyl)sulfanyl-3-hydroperoxy-2-methylpentan-2-yl]adamantane.
What is the SMILES notation for 1-[5-(4-fluorosulfonyloxyphenyl)sulfanyl-3-hydroperoxy-2-methylpentan-2-yl]adamantane?
The canonical SMILES for 1-[5-(4-fluorosulfonyloxyphenyl)sulfanyl-3-hydroperoxy-2-methylpentan-2-yl]adamantane is CC(C)(C(CCSc1ccc(OS(=O)(=O)F)cc1)OO)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[5-(4-fluorosulfonyloxyphenyl)sulfanyl-3-hydroperoxy-2-methylpentan-2-yl]adamantane?
The InChIKey is QWMCKRSYUYCQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FO5S2/c1-21(2,22-12-15-9-16(13-22)11-17(10-15)14-22)20(27-24)7-8-29-19-5-3-18(4-6-19)28-30(23,25)26/h3-6,15-17,20,24H,7-14H2,1-2H3.
What are the key properties of 1-[5-(4-fluorosulfonyloxyphenyl)sulfanyl-3-hydroperoxy-2-methylpentan-2-yl]adamantane?
1-[5-(4-fluorosulfonyloxyphenyl)sulfanyl-3-hydroperoxy-2-methylpentan-2-yl]adamantane has a molecular weight of 458.62 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-fluorosulfonyloxyphenyl)sulfanyl-3-hydroperoxy-2-methylpentan-2-yl]adamantane is sourced from PubChem (CID 123364495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).