trans-[5-(benzenesulfonyl)-5,5-difluoropentyl] (1R,2R)-2-phenylcyclopropane-1-carboxylate

C21H22F2O4S — CID 163297795

IUPACtrans-[5-(benzenesulfonyl)-5,5-difluoropentyl] (1R,2R)-2-phenylcyclopropane-1-carboxylate
SMILESO=C(OCCCCC(F)(F)S(=O)(=O)c1ccccc1)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C21H22F2O4S/c22-21(23,28(25,26)17-11-5-2-6-12-17)13-7-8-14-27-20(24)19-15-18(19)16-9-3-1-4-10-16/h1-6,9-12,18-19H,7-8,13-15H2/t18-,19+/m0/s1
InChIKeyPSHDYRPVJKPPFG-RBUKOAKNSA-N
MW408.47 g/mol
LogP4.57
Rot. Bonds9

About trans-[5-(benzenesulfonyl)-5,5-difluoropentyl] (1R,2R)-2-phenylcyclopropane-1-carboxylate

trans-[5-(benzenesulfonyl)-5,5-difluoropentyl] (1R,2R)-2-phenylcyclopropane-1-carboxylate (PubChem CID 163297795) has the molecular formula C21H22F2O4S and a molecular weight of 408.47 g/mol. Its IUPAC name is trans-[5-(benzenesulfonyl)-5,5-difluoropentyl] (1R,2R)-2-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[5-(benzenesulfonyl)-5,5-difluoropentyl] (1R,2R)-2-phenylcyclopropane-1-carboxylate
PubChem CID163297795
Molecular FormulaC21H22F2O4S
Molecular Weight408.47 g/mol
Exact Mass408.12
IUPAC Nametrans-[5-(benzenesulfonyl)-5,5-difluoropentyl] (1R,2R)-2-phenylcyclopropane-1-carboxylate
SMILESO=C(OCCCCC(F)(F)S(=O)(=O)c1ccccc1)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C21H22F2O4S/c22-21(23,28(25,26)17-11-5-2-6-12-17)13-7-8-14-27-20(24)19-15-18(19)16-9-3-1-4-10-16/h1-6,9-12,18-19H,7-8,13-15H2/t18-,19+/m0/s1
InChIKeyPSHDYRPVJKPPFG-RBUKOAKNSA-N
XLogP4.57
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 54.57
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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Related Compounds

4-(4-fluorophenylsulfonyl)-4-(4-(perfluoropropan-2-yl)phenyl)-N-(pyridin-3-yl)cyclohexanecarboxamide, Diastereomer 1
CID 118209389
Benzenesulfonyl(4-trifluoromethylphenyl)acetic acid, ethyl ester
CID 6421238
methyl (2R,3S)-4-(4-methylphenyl)sulfonyl-3-phenyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate
CID 59052519
Ethyl 3-fluorophenyl(phenylsulfonyl)acetate
CID 12035732
methyl (2S,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methyl-3-phenylbutanoate
CID 54577207
Ethyl (4-trifluoromethylphenyl)(2-phenylethyl-sulfonyl)acetate
CID 129748480
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanoate
CID 135019282
5,5-Difluoro-5-(phenylsulfonyl)pentyl 2-(4-isobutylphenyl)propanoate
CID 163297650
5,5-Difluoro-5-(phenylsulfonyl)pentyl cyclohexanecarboxylate
CID 163297687
5,5-Difluoro-5-(phenylsulfonyl)pentyl (3r,5r,7r)-adamantane-1-carboxylate
CID 163297694
Ethyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloctanoate
CID 164675596
Ethyl 2,2-difluoro-4-phenyl-4-phenylsulfanylbutanoate
CID 177849913

Frequently Asked Questions

What is the IUPAC name of trans-[5-(benzenesulfonyl)-5,5-difluoropentyl] (1R,2R)-2-phenylcyclopropane-1-carboxylate?
The IUPAC name of trans-[5-(benzenesulfonyl)-5,5-difluoropentyl] (1R,2R)-2-phenylcyclopropane-1-carboxylate (CID 163297795) is trans-[5-(benzenesulfonyl)-5,5-difluoropentyl] (1R,2R)-2-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[5-(benzenesulfonyl)-5,5-difluoropentyl] (1R,2R)-2-phenylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[5-(benzenesulfonyl)-5,5-difluoropentyl] (1R,2R)-2-phenylcyclopropane-1-carboxylate is O=C(OCCCCC(F)(F)S(=O)(=O)c1ccccc1)[C@@H]1C[C@H]1c1ccccc1.
What is the InChIKey of trans-[5-(benzenesulfonyl)-5,5-difluoropentyl] (1R,2R)-2-phenylcyclopropane-1-carboxylate?
The InChIKey is PSHDYRPVJKPPFG-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H22F2O4S/c22-21(23,28(25,26)17-11-5-2-6-12-17)13-7-8-14-27-20(24)19-15-18(19)16-9-3-1-4-10-16/h1-6,9-12,18-19H,7-8,13-15H2/t18-,19+/m0/s1.
What are the key properties of trans-[5-(benzenesulfonyl)-5,5-difluoropentyl] (1R,2R)-2-phenylcyclopropane-1-carboxylate?
trans-[5-(benzenesulfonyl)-5,5-difluoropentyl] (1R,2R)-2-phenylcyclopropane-1-carboxylate has a molecular weight of 408.47 g/mol, XLogP of 4.57, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[5-(benzenesulfonyl)-5,5-difluoropentyl] (1R,2R)-2-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 163297795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).