(1,1-dichloro-4-phenylbutan-2-yl) 4-methylbenzenesulfonate

C17H18Cl2O3S — CID 134875264

IUPAC(1,1-dichloro-4-phenylbutan-2-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(CCc2ccccc2)C(Cl)Cl)cc1
InChIInChI=1S/C17H18Cl2O3S/c1-13-7-10-15(11-8-13)23(20,21)22-16(17(18)19)12-9-14-5-3-2-4-6-14/h2-8,10-11,16-17H,9,12H2,1H3
InChIKeyAUZVIZSDWFUFDF-UHFFFAOYSA-N
MW373.30 g/mol
LogP4.51
Rot. Bonds7

About (1,1-dichloro-4-phenylbutan-2-yl) 4-methylbenzenesulfonate

(1,1-dichloro-4-phenylbutan-2-yl) 4-methylbenzenesulfonate (PubChem CID 134875264) has the molecular formula C17H18Cl2O3S and a molecular weight of 373.30 g/mol. Its IUPAC name is (1,1-dichloro-4-phenylbutan-2-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1,1-dichloro-4-phenylbutan-2-yl) 4-methylbenzenesulfonate
PubChem CID134875264
Molecular FormulaC17H18Cl2O3S
Molecular Weight373.30 g/mol
Exact Mass372.04
IUPAC Name(1,1-dichloro-4-phenylbutan-2-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(CCc2ccccc2)C(Cl)Cl)cc1
InChIInChI=1S/C17H18Cl2O3S/c1-13-7-10-15(11-8-13)23(20,21)22-16(17(18)19)12-9-14-5-3-2-4-6-14/h2-8,10-11,16-17H,9,12H2,1H3
InChIKeyAUZVIZSDWFUFDF-UHFFFAOYSA-N
XLogP4.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.30
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(1-oxo-4-phenylbutan-2-yl) 4-methylbenzenesulfonate
CID 11782120
1-phenylhex-4-yn-3-yl 4-methylbenzenesulfonate
CID 138982909
1-phenylnonan-3-yl 4-methylbenzenesulfonate
CID 102579400
(6,6,6-trifluoro-1-phenylhex-4-yn-3-yl) 4-methylbenzenesulfonate
CID 162535874
(1-amino-2-phenylethyl) 4-methylbenzenesulfonate
CID 56977431
[(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate;(2S)-4-phenylbutane-1,2-diol
CID 159018865
(3-methylidene-1-phenyloctan-4-yl) 4-methylbenzenesulfonate
CID 59861636
chloromethylbenzene;methyl 4-methylbenzenesulfonate
CID 174804366
[(2R)-4-phenyl-2-triethylsilyloxybutyl] 4-methylbenzenesulfonate
CID 87332090
2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate
CID 86626720
2-(benzenesulfonyl)heptan-3-yl 4-methylbenzenesulfonate
CID 12776927
[(2R)-1-phenyloctan-2-yl] 4-methylbenzenesulfonate
CID 102412656

Frequently Asked Questions

What is the IUPAC name of (1,1-dichloro-4-phenylbutan-2-yl) 4-methylbenzenesulfonate?
The IUPAC name of (1,1-dichloro-4-phenylbutan-2-yl) 4-methylbenzenesulfonate (CID 134875264) is (1,1-dichloro-4-phenylbutan-2-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (1,1-dichloro-4-phenylbutan-2-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (1,1-dichloro-4-phenylbutan-2-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(CCc2ccccc2)C(Cl)Cl)cc1.
What is the InChIKey of (1,1-dichloro-4-phenylbutan-2-yl) 4-methylbenzenesulfonate?
The InChIKey is AUZVIZSDWFUFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2O3S/c1-13-7-10-15(11-8-13)23(20,21)22-16(17(18)19)12-9-14-5-3-2-4-6-14/h2-8,10-11,16-17H,9,12H2,1H3.
What are the key properties of (1,1-dichloro-4-phenylbutan-2-yl) 4-methylbenzenesulfonate?
(1,1-dichloro-4-phenylbutan-2-yl) 4-methylbenzenesulfonate has a molecular weight of 373.30 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dichloro-4-phenylbutan-2-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 134875264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).