[5-(benzenesulfonyl)-5,5-difluoropentyl] adamantane-1-carboxylate

C22H28F2O4S — CID 163297694

IUPAC[5-(benzenesulfonyl)-5,5-difluoropentyl] adamantane-1-carboxylate
SMILESO=C(OCCCCC(F)(F)S(=O)(=O)c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H28F2O4S/c23-22(24,29(26,27)19-6-2-1-3-7-19)8-4-5-9-28-20(25)21-13-16-10-17(14-21)12-18(11-16)15-21/h1-3,6-7,16-18H,4-5,8-15H2
InChIKeyPGCVNICVRXFQDO-UHFFFAOYSA-N
MW426.53 g/mol
LogP4.98
Rot. Bonds8

About [5-(benzenesulfonyl)-5,5-difluoropentyl] adamantane-1-carboxylate

[5-(benzenesulfonyl)-5,5-difluoropentyl] adamantane-1-carboxylate (PubChem CID 163297694) has the molecular formula C22H28F2O4S and a molecular weight of 426.53 g/mol. Its IUPAC name is [5-(benzenesulfonyl)-5,5-difluoropentyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[5-(benzenesulfonyl)-5,5-difluoropentyl] adamantane-1-carboxylate
PubChem CID163297694
Molecular FormulaC22H28F2O4S
Molecular Weight426.53 g/mol
Exact Mass426.17
IUPAC Name[5-(benzenesulfonyl)-5,5-difluoropentyl] adamantane-1-carboxylate
SMILESO=C(OCCCCC(F)(F)S(=O)(=O)c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H28F2O4S/c23-22(24,29(26,27)19-6-2-1-3-7-19)8-4-5-9-28-20(25)21-13-16-10-17(14-21)12-18(11-16)15-21/h1-3,6-7,16-18H,4-5,8-15H2
InChIKeyPGCVNICVRXFQDO-UHFFFAOYSA-N
XLogP4.98
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(benzenesulfonyl)-5,5-difluoropentyl] adamantane-1-carboxylate?
The IUPAC name of [5-(benzenesulfonyl)-5,5-difluoropentyl] adamantane-1-carboxylate (CID 163297694) is [5-(benzenesulfonyl)-5,5-difluoropentyl] adamantane-1-carboxylate.
What is the SMILES notation for [5-(benzenesulfonyl)-5,5-difluoropentyl] adamantane-1-carboxylate?
The canonical SMILES for [5-(benzenesulfonyl)-5,5-difluoropentyl] adamantane-1-carboxylate is O=C(OCCCCC(F)(F)S(=O)(=O)c1ccccc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [5-(benzenesulfonyl)-5,5-difluoropentyl] adamantane-1-carboxylate?
The InChIKey is PGCVNICVRXFQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2O4S/c23-22(24,29(26,27)19-6-2-1-3-7-19)8-4-5-9-28-20(25)21-13-16-10-17(14-21)12-18(11-16)15-21/h1-3,6-7,16-18H,4-5,8-15H2.
What are the key properties of [5-(benzenesulfonyl)-5,5-difluoropentyl] adamantane-1-carboxylate?
[5-(benzenesulfonyl)-5,5-difluoropentyl] adamantane-1-carboxylate has a molecular weight of 426.53 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(benzenesulfonyl)-5,5-difluoropentyl] adamantane-1-carboxylate is sourced from PubChem (CID 163297694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).