(triphenyl-λ4-sulfanyl) 4-butylbenzenesulfonate

C28H28O3S2 — CID 87459919

IUPAC(triphenyl-λ4-sulfanyl) 4-butylbenzenesulfonate
SMILESCCCCc1ccc(S(=O)(=O)OS(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H28O3S2/c1-2-3-13-24-20-22-28(23-21-24)33(29,30)31-32(25-14-7-4-8-15-25,26-16-9-5-10-17-26)27-18-11-6-12-19-27/h4-12,14-23H,2-3,13H2,1H3
InChIKeyAUICBAXACSVOHH-UHFFFAOYSA-N
MW476.66 g/mol
LogP7.63
Rot. Bonds9

About (triphenyl-λ4-sulfanyl) 4-butylbenzenesulfonate

(triphenyl-λ4-sulfanyl) 4-butylbenzenesulfonate (PubChem CID 87459919) has the molecular formula C28H28O3S2 and a molecular weight of 476.66 g/mol. Its IUPAC name is (triphenyl-λ4-sulfanyl) 4-butylbenzenesulfonate.

Molecular Properties

Compound Name(triphenyl-λ4-sulfanyl) 4-butylbenzenesulfonate
PubChem CID87459919
Molecular FormulaC28H28O3S2
Molecular Weight476.66 g/mol
Exact Mass476.15
IUPAC Name(triphenyl-λ4-sulfanyl) 4-butylbenzenesulfonate
SMILESCCCCc1ccc(S(=O)(=O)OS(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H28O3S2/c1-2-3-13-24-20-22-28(23-21-24)33(29,30)31-32(25-14-7-4-8-15-25,26-16-9-5-10-17-26)27-18-11-6-12-19-27/h4-12,14-23H,2-3,13H2,1H3
InChIKeyAUICBAXACSVOHH-UHFFFAOYSA-N
XLogP7.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.66
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-butyl-N-diethylphosphanylbenzenesulfonamide;N-diethylphosphanylbenzenesulfonamide
CID 145301695
(4-butylphenyl) 4-methylbenzenesulfonate
CID 122468258
butyl 4-hexadecylbenzenesulfonate
CID 57158675
propylsulfonyl benzenesulfonate
CID 174788373
[phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate
CID 87484672
[4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 15475942
nonadecan-2-yl benzenesulfonate
CID 140728103
CID 57376593
CID 57376593
dodecoxysulfonyl benzenesulfonate
CID 174523109
4-butyl-N-diphenylphosphanylbenzenesulfonamide
CID 58097783
[(4-methylphenyl)-diphenyl-λ4-sulfanyl] octane-1-sulfonate
CID 87491610
disodium;undecylbenzene;sulfate
CID 159605897

Frequently Asked Questions

What is the IUPAC name of (triphenyl-λ4-sulfanyl) 4-butylbenzenesulfonate?
The IUPAC name of (triphenyl-λ4-sulfanyl) 4-butylbenzenesulfonate (CID 87459919) is (triphenyl-λ4-sulfanyl) 4-butylbenzenesulfonate.
What is the SMILES notation for (triphenyl-λ4-sulfanyl) 4-butylbenzenesulfonate?
The canonical SMILES for (triphenyl-λ4-sulfanyl) 4-butylbenzenesulfonate is CCCCc1ccc(S(=O)(=O)OS(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (triphenyl-λ4-sulfanyl) 4-butylbenzenesulfonate?
The InChIKey is AUICBAXACSVOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O3S2/c1-2-3-13-24-20-22-28(23-21-24)33(29,30)31-32(25-14-7-4-8-15-25,26-16-9-5-10-17-26)27-18-11-6-12-19-27/h4-12,14-23H,2-3,13H2,1H3.
What are the key properties of (triphenyl-λ4-sulfanyl) 4-butylbenzenesulfonate?
(triphenyl-λ4-sulfanyl) 4-butylbenzenesulfonate has a molecular weight of 476.66 g/mol, XLogP of 7.63, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (triphenyl-λ4-sulfanyl) 4-butylbenzenesulfonate is sourced from PubChem (CID 87459919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).