5-[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylpentyl acetate;5-(4-phenylphenyl)sulfonylpentyl acetate

C38H42BrFO8S2 — CID 157309259

IUPAC5-[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylpentyl acetate;5-(4-phenylphenyl)sulfonylpentyl acetate
SMILESCC(=O)OCCCCCS(=O)(=O)c1ccc(-c2ccc(Br)cc2F)cc1.CC(=O)OCCCCCS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H20BrFO4S.C19H22O4S/c1-14(22)25-11-3-2-4-12-26(23,24)17-8-5-15(6-9-17)18-10-7-16(20)13-19(18)21;1-16(20)23-14-6-3-7-15-24(21,22)19-12-10-18(11-13-19)17-8-4-2-5-9-17/h5-10,13H,2-4,11-12H2,1H3;2,4-5,8-13H,3,6-7,14-15H2,1H3
InChIKeyBCVPLIWVFXTVNR-UHFFFAOYSA-N
MW789.78 g/mol
LogP8.62
Rot. Bonds16

About 5-[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylpentyl acetate;5-(4-phenylphenyl)sulfonylpentyl acetate

5-[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylpentyl acetate;5-(4-phenylphenyl)sulfonylpentyl acetate (PubChem CID 157309259) has the molecular formula C38H42BrFO8S2 and a molecular weight of 789.78 g/mol. Its IUPAC name is 5-[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylpentyl acetate;5-(4-phenylphenyl)sulfonylpentyl acetate.

Molecular Properties

Compound Name5-[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylpentyl acetate;5-(4-phenylphenyl)sulfonylpentyl acetate
PubChem CID157309259
Molecular FormulaC38H42BrFO8S2
Molecular Weight789.78 g/mol
Exact Mass788.15
IUPAC Name5-[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylpentyl acetate;5-(4-phenylphenyl)sulfonylpentyl acetate
SMILESCC(=O)OCCCCCS(=O)(=O)c1ccc(-c2ccc(Br)cc2F)cc1.CC(=O)OCCCCCS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H20BrFO4S.C19H22O4S/c1-14(22)25-11-3-2-4-12-26(23,24)17-8-5-15(6-9-17)18-10-7-16(20)13-19(18)21;1-16(20)23-14-6-3-7-15-24(21,22)19-12-10-18(11-13-19)17-8-4-2-5-9-17/h5-10,13H,2-4,11-12H2,1H3;2,4-5,8-13H,3,6-7,14-15H2,1H3
InChIKeyBCVPLIWVFXTVNR-UHFFFAOYSA-N
XLogP8.62
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.78
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylpentyl acetate;5-(4-phenylphenyl)sulfonylpentyl acetate with MolForge

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

Launch Full Analysis

Related Compounds

2-[9-(4-Bromophenyl)sulfonyloxynonoxy]-1,1-difluoro-2-oxoethanesulfonate;tris(2-tert-butylphenyl)sulfanium
CID 87124073
9-(4-Bromophenyl)sulfonyloxynonyl 2,2-difluoro-2-[tris(4-tert-butylphenyl)-lambda4-sulfanyl]oxysulfonylacetate
CID 87124075
[2-[9-(4-Bromophenyl)sulfonyloxynonoxy]-1,1-difluoro-2-oxoethyl]sulfonyl-[tris(4-tert-butylphenyl)-lambda4-sulfanyl]oxidanium
CID 91541503
5-[4-(4-Bromo-2-fluorophenyl)phenyl]sulfonylpentyl acetate
CID 123256383
9-(4-Bromophenyl)sulfonyloxynonyl 2,2-difluoro-2-[tris(2-tert-butylphenyl)-lambda4-sulfanyl]oxysulfonylacetate
CID 140547815
Tert-butyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate;tert-butyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate
CID 158513574
2,2-Dimethylpropyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate;2,2-dimethylpropyl 2-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylacetate
CID 159320538
Tert-butyl 4-[4-(4-bromophenyl)phenyl]sulfonyloxane-4-carboxylate;tert-butyl 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate
CID 159389237
Tert-butyl 4-[4-(4-bromophenyl)phenyl]sulfonyloxane-4-carboxylate;tert-butyl 4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylate
CID 160116280
Tert-butyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate;tert-butyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate
CID 161906195
2,2-Dimethylpropyl 2-[4-(4-bromophenyl)phenyl]sulfonylacetate
CID 58623103
ethyl 2-(3-bromophenyl)sulfonylacetate;O-ethyl 2-(4-phenylphenyl)sulfonylethanethioate
CID 160487402

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylpentyl acetate;5-(4-phenylphenyl)sulfonylpentyl acetate?
The IUPAC name of 5-[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylpentyl acetate;5-(4-phenylphenyl)sulfonylpentyl acetate (CID 157309259) is 5-[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylpentyl acetate;5-(4-phenylphenyl)sulfonylpentyl acetate.
What is the SMILES notation for 5-[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylpentyl acetate;5-(4-phenylphenyl)sulfonylpentyl acetate?
The canonical SMILES for 5-[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylpentyl acetate;5-(4-phenylphenyl)sulfonylpentyl acetate is CC(=O)OCCCCCS(=O)(=O)c1ccc(-c2ccc(Br)cc2F)cc1.CC(=O)OCCCCCS(=O)(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 5-[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylpentyl acetate;5-(4-phenylphenyl)sulfonylpentyl acetate?
The InChIKey is BCVPLIWVFXTVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFO4S.C19H22O4S/c1-14(22)25-11-3-2-4-12-26(23,24)17-8-5-15(6-9-17)18-10-7-16(20)13-19(18)21;1-16(20)23-14-6-3-7-15-24(21,22)19-12-10-18(11-13-19)17-8-4-2-5-9-17/h5-10,13H,2-4,11-12H2,1H3;2,4-5,8-13H,3,6-7,14-15H2,1H3.
What are the key properties of 5-[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylpentyl acetate;5-(4-phenylphenyl)sulfonylpentyl acetate?
5-[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylpentyl acetate;5-(4-phenylphenyl)sulfonylpentyl acetate has a molecular weight of 789.78 g/mol, XLogP of 8.62, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylpentyl acetate;5-(4-phenylphenyl)sulfonylpentyl acetate is sourced from PubChem (CID 157309259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).