[1-[diphenyl-(4-prop-2-enoyloxyphenyl)-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate

C35H33F5O7S2 — CID 87298885

IUPAC[1-[diphenyl-(4-prop-2-enoyloxyphenyl)-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate
SMILESC=CC(=O)Oc1ccc(S(OS(=O)(=O)C(F)(F)C(OC(=O)C23CC4CC(CC(C4)C2)C3)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C35H33F5O7S2/c1-2-30(41)45-26-13-15-29(16-14-26)48(27-9-5-3-6-10-27,28-11-7-4-8-12-28)47-49(43,44)35(39,40)31(34(36,37)38)46-32(42)33-20-23-17-24(21-33)19-25(18-23)22-33/h2-16,23-25,31H,1,17-22H2
InChIKeyZJVKVPCVNSUQFY-UHFFFAOYSA-N
MW724.77 g/mol
LogP8.60
Rot. Bonds11

About [1-[diphenyl-(4-prop-2-enoyloxyphenyl)-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate

[1-[diphenyl-(4-prop-2-enoyloxyphenyl)-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate (PubChem CID 87298885) has the molecular formula C35H33F5O7S2 and a molecular weight of 724.77 g/mol. Its IUPAC name is [1-[diphenyl-(4-prop-2-enoyloxyphenyl)-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[1-[diphenyl-(4-prop-2-enoyloxyphenyl)-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate
PubChem CID87298885
Molecular FormulaC35H33F5O7S2
Molecular Weight724.77 g/mol
Exact Mass724.16
IUPAC Name[1-[diphenyl-(4-prop-2-enoyloxyphenyl)-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate
SMILESC=CC(=O)Oc1ccc(S(OS(=O)(=O)C(F)(F)C(OC(=O)C23CC4CC(CC(C4)C2)C3)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C35H33F5O7S2/c1-2-30(41)45-26-13-15-29(16-14-26)48(27-9-5-3-6-10-27,28-11-7-4-8-12-28)47-49(43,44)35(39,40)31(34(36,37)38)46-32(42)33-20-23-17-24(21-33)19-25(18-23)22-33/h2-16,23-25,31H,1,17-22H2
InChIKeyZJVKVPCVNSUQFY-UHFFFAOYSA-N
XLogP8.60
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.77
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [1-[diphenyl-(4-prop-2-enoyloxyphenyl)-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[diphenyl-(4-prop-2-enoyloxyphenyl)-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate?
The IUPAC name of [1-[diphenyl-(4-prop-2-enoyloxyphenyl)-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate (CID 87298885) is [1-[diphenyl-(4-prop-2-enoyloxyphenyl)-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate.
What is the SMILES notation for [1-[diphenyl-(4-prop-2-enoyloxyphenyl)-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate?
The canonical SMILES for [1-[diphenyl-(4-prop-2-enoyloxyphenyl)-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate is C=CC(=O)Oc1ccc(S(OS(=O)(=O)C(F)(F)C(OC(=O)C23CC4CC(CC(C4)C2)C3)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [1-[diphenyl-(4-prop-2-enoyloxyphenyl)-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate?
The InChIKey is ZJVKVPCVNSUQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F5O7S2/c1-2-30(41)45-26-13-15-29(16-14-26)48(27-9-5-3-6-10-27,28-11-7-4-8-12-28)47-49(43,44)35(39,40)31(34(36,37)38)46-32(42)33-20-23-17-24(21-33)19-25(18-23)22-33/h2-16,23-25,31H,1,17-22H2.
What are the key properties of [1-[diphenyl-(4-prop-2-enoyloxyphenyl)-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate?
[1-[diphenyl-(4-prop-2-enoyloxyphenyl)-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate has a molecular weight of 724.77 g/mol, XLogP of 8.60, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[diphenyl-(4-prop-2-enoyloxyphenyl)-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate is sourced from PubChem (CID 87298885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).