butyl 3,4,5-tributyl-2-hexylbenzenesulfonate

C28H50O3S — CID 175207554

IUPACbutyl 3,4,5-tributyl-2-hexylbenzenesulfonate
SMILESCCCCCCc1c(S(=O)(=O)OCCCC)cc(CCCC)c(CCCC)c1CCCC
InChIInChI=1S/C28H50O3S/c1-6-11-16-17-21-27-26(20-14-9-4)25(19-13-8-3)24(18-12-7-2)23-28(27)32(29,30)31-22-15-10-5/h23H,6-22H2,1-5H3
InChIKeyHOLLZKQGHJNZTC-UHFFFAOYSA-N
MW466.77 g/mol
LogP8.34
Rot. Bonds19

About butyl 3,4,5-tributyl-2-hexylbenzenesulfonate

butyl 3,4,5-tributyl-2-hexylbenzenesulfonate (PubChem CID 175207554) has the molecular formula C28H50O3S and a molecular weight of 466.77 g/mol. Its IUPAC name is butyl 3,4,5-tributyl-2-hexylbenzenesulfonate.

Molecular Properties

Compound Namebutyl 3,4,5-tributyl-2-hexylbenzenesulfonate
PubChem CID175207554
Molecular FormulaC28H50O3S
Molecular Weight466.77 g/mol
Exact Mass466.35
IUPAC Namebutyl 3,4,5-tributyl-2-hexylbenzenesulfonate
SMILESCCCCCCc1c(S(=O)(=O)OCCCC)cc(CCCC)c(CCCC)c1CCCC
InChIInChI=1S/C28H50O3S/c1-6-11-16-17-21-27-26(20-14-9-4)25(19-13-8-3)24(18-12-7-2)23-28(27)32(29,30)31-22-15-10-5/h23H,6-22H2,1-5H3
InChIKeyHOLLZKQGHJNZTC-UHFFFAOYSA-N
XLogP8.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.77
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octadecyl 2,6-dihexadecyl-4-methylbenzenesulfonate
CID 54492744
oxotitanium(2+);bis(2,3,4-tridodecyl-5-propylbenzenesulfonate)
CID 139760768
tridecyl 2-methylbenzenesulfonate
CID 173454644
1-iodyl-2,3,4,5-tetraoctylbenzene
CID 23357657
octadecyl 2,3-dimethylbenzenesulfonate
CID 57356383
CID 173257865
CID 173257865
(2,3,4-tributyl-5-pentylphenyl) hydrogen carbonate
CID 87300418
methyl 5-hexadecyl-2,3,4-trimethylbenzenesulfonate
CID 175018051
azane;16,16-dimethylheptadecyl 2-dodecylbenzenesulfonate
CID 172838159
butyl 4-hexadecylbenzenesulfonate
CID 57158675
4-nonyl-2,3-dioctylbenzenesulfonic acid
CID 18411323
lithium 2,3,4-trioctylbenzenesulfonate
CID 139620772

Frequently Asked Questions

What is the IUPAC name of butyl 3,4,5-tributyl-2-hexylbenzenesulfonate?
The IUPAC name of butyl 3,4,5-tributyl-2-hexylbenzenesulfonate (CID 175207554) is butyl 3,4,5-tributyl-2-hexylbenzenesulfonate.
What is the SMILES notation for butyl 3,4,5-tributyl-2-hexylbenzenesulfonate?
The canonical SMILES for butyl 3,4,5-tributyl-2-hexylbenzenesulfonate is CCCCCCc1c(S(=O)(=O)OCCCC)cc(CCCC)c(CCCC)c1CCCC.
What is the InChIKey of butyl 3,4,5-tributyl-2-hexylbenzenesulfonate?
The InChIKey is HOLLZKQGHJNZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O3S/c1-6-11-16-17-21-27-26(20-14-9-4)25(19-13-8-3)24(18-12-7-2)23-28(27)32(29,30)31-22-15-10-5/h23H,6-22H2,1-5H3.
What are the key properties of butyl 3,4,5-tributyl-2-hexylbenzenesulfonate?
butyl 3,4,5-tributyl-2-hexylbenzenesulfonate has a molecular weight of 466.77 g/mol, XLogP of 8.34, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3,4,5-tributyl-2-hexylbenzenesulfonate is sourced from PubChem (CID 175207554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).