1-phenylhex-4-yn-3-yl 4-methylbenzenesulfonate

C19H20O3S — CID 138982909

IUPAC1-phenylhex-4-yn-3-yl 4-methylbenzenesulfonate
SMILESCC#CC(CCc1ccccc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H20O3S/c1-3-7-18(13-12-17-8-5-4-6-9-17)22-23(20,21)19-14-10-16(2)11-15-19/h4-6,8-11,14-15,18H,12-13H2,1-2H3
InChIKeyVYFBPLBRSQEPHX-UHFFFAOYSA-N
MW328.43 g/mol
LogP3.73
Rot. Bonds6

About 1-phenylhex-4-yn-3-yl 4-methylbenzenesulfonate

1-phenylhex-4-yn-3-yl 4-methylbenzenesulfonate (PubChem CID 138982909) has the molecular formula C19H20O3S and a molecular weight of 328.43 g/mol. Its IUPAC name is 1-phenylhex-4-yn-3-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-phenylhex-4-yn-3-yl 4-methylbenzenesulfonate
PubChem CID138982909
Molecular FormulaC19H20O3S
Molecular Weight328.43 g/mol
Exact Mass328.11
IUPAC Name1-phenylhex-4-yn-3-yl 4-methylbenzenesulfonate
SMILESCC#CC(CCc1ccccc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H20O3S/c1-3-7-18(13-12-17-8-5-4-6-9-17)22-23(20,21)19-14-10-16(2)11-15-19/h4-6,8-11,14-15,18H,12-13H2,1-2H3
InChIKeyVYFBPLBRSQEPHX-UHFFFAOYSA-N
XLogP3.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6,6,6-trifluoro-1-phenylhex-4-yn-3-yl) 4-methylbenzenesulfonate
CID 162535874
(1-oxo-4-phenylbutan-2-yl) 4-methylbenzenesulfonate
CID 11782120
(1,1-dichloro-4-phenylbutan-2-yl) 4-methylbenzenesulfonate
CID 134875264
1-phenylnonan-3-yl 4-methylbenzenesulfonate
CID 102579400
(1-amino-2-phenylethyl) 4-methylbenzenesulfonate
CID 56977431
(3-methylidene-1-phenyloctan-4-yl) 4-methylbenzenesulfonate
CID 59861636
[(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate;(2S)-4-phenylbutane-1,2-diol
CID 159018865
[(2R)-4-phenyl-2-triethylsilyloxybutyl] 4-methylbenzenesulfonate
CID 87332090
2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate
CID 86626720
[(2R)-1-phenyloctan-2-yl] 4-methylbenzenesulfonate
CID 102412656
[(2S)-4-(benzenesulfonyl)butan-2-yl] 4-methylbenzenesulfonate
CID 10690392
1-hydroxyhexa-2,4-diynyl 4-methylbenzenesulfonate
CID 139722368

Frequently Asked Questions

What is the IUPAC name of 1-phenylhex-4-yn-3-yl 4-methylbenzenesulfonate?
The IUPAC name of 1-phenylhex-4-yn-3-yl 4-methylbenzenesulfonate (CID 138982909) is 1-phenylhex-4-yn-3-yl 4-methylbenzenesulfonate.
What is the SMILES notation for 1-phenylhex-4-yn-3-yl 4-methylbenzenesulfonate?
The canonical SMILES for 1-phenylhex-4-yn-3-yl 4-methylbenzenesulfonate is CC#CC(CCc1ccccc1)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-phenylhex-4-yn-3-yl 4-methylbenzenesulfonate?
The InChIKey is VYFBPLBRSQEPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3S/c1-3-7-18(13-12-17-8-5-4-6-9-17)22-23(20,21)19-14-10-16(2)11-15-19/h4-6,8-11,14-15,18H,12-13H2,1-2H3.
What are the key properties of 1-phenylhex-4-yn-3-yl 4-methylbenzenesulfonate?
1-phenylhex-4-yn-3-yl 4-methylbenzenesulfonate has a molecular weight of 328.43 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylhex-4-yn-3-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 138982909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).