2,3,6-tributyl-4-methyl-5-tetradecylbenzenesulfonic acid

C33H60O3S — CID 175131285

IUPAC2,3,6-tributyl-4-methyl-5-tetradecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCc1c(C)c(CCCC)c(CCCC)c(S(=O)(=O)O)c1CCCC
InChIInChI=1S/C33H60O3S/c1-6-10-14-15-16-17-18-19-20-21-22-23-27-30-28(5)29(24-11-7-2)31(25-12-8-3)33(37(34,35)36)32(30)26-13-9-4/h6-27H2,1-5H3,(H,34,35,36)
InChIKeyZUUKJOOLOIESFQ-UHFFFAOYSA-N
MW536.91 g/mol
LogP10.51
Rot. Bonds23

About 2,3,6-tributyl-4-methyl-5-tetradecylbenzenesulfonic acid

2,3,6-tributyl-4-methyl-5-tetradecylbenzenesulfonic acid (PubChem CID 175131285) has the molecular formula C33H60O3S and a molecular weight of 536.91 g/mol. Its IUPAC name is 2,3,6-tributyl-4-methyl-5-tetradecylbenzenesulfonic acid.

Molecular Properties

Compound Name2,3,6-tributyl-4-methyl-5-tetradecylbenzenesulfonic acid
PubChem CID175131285
Molecular FormulaC33H60O3S
Molecular Weight536.91 g/mol
Exact Mass536.43
IUPAC Name2,3,6-tributyl-4-methyl-5-tetradecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCc1c(C)c(CCCC)c(CCCC)c(S(=O)(=O)O)c1CCCC
InChIInChI=1S/C33H60O3S/c1-6-10-14-15-16-17-18-19-20-21-22-23-27-30-28(5)29(24-11-7-2)31(25-12-8-3)33(37(34,35)36)32(30)26-13-9-4/h6-27H2,1-5H3,(H,34,35,36)
InChIKeyZUUKJOOLOIESFQ-UHFFFAOYSA-N
XLogP10.51
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.91
LogP ≤ 510.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-(2-hydroxyethyl)-2,4,6-trimethyl-5-octadecylbenzenesulfonic acid
CID 174752569
2,3-di(nonyl)-4-octylnaphthalene-1-sulfonic acid
CID 150689827
2,3,4-tridodecylnaphthalene-1-sulfonic acid
CID 18433927
2,3-dimethyl-6-tridecylbenzenesulfonic acid
CID 14205936
3,4-dioctylbenzene-1,2-disulfonic acid
CID 18944593
3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2-methylbenzenesulfonic acid
CID 88513598
formaldehyde;2,3,4-tripentylnaphthalene-1-sulfonic acid
CID 130237528
4-hexylnaphthalene-1,2,3-trisulfonic acid
CID 18944600
3-methyl-2-tetracosylbenzenesulfonic acid
CID 139807839
2,6-di(nonyl)naphthalene-1,5-disulfonic acid
CID 57358299
azane;3,4-dimethyl-2-nonylbenzenesulfonic acid
CID 173344660
3-dodecyl-2-methylbenzenesulfonic acid
CID 14917352

Frequently Asked Questions

What is the IUPAC name of 2,3,6-tributyl-4-methyl-5-tetradecylbenzenesulfonic acid?
The IUPAC name of 2,3,6-tributyl-4-methyl-5-tetradecylbenzenesulfonic acid (CID 175131285) is 2,3,6-tributyl-4-methyl-5-tetradecylbenzenesulfonic acid.
What is the SMILES notation for 2,3,6-tributyl-4-methyl-5-tetradecylbenzenesulfonic acid?
The canonical SMILES for 2,3,6-tributyl-4-methyl-5-tetradecylbenzenesulfonic acid is CCCCCCCCCCCCCCc1c(C)c(CCCC)c(CCCC)c(S(=O)(=O)O)c1CCCC.
What is the InChIKey of 2,3,6-tributyl-4-methyl-5-tetradecylbenzenesulfonic acid?
The InChIKey is ZUUKJOOLOIESFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H60O3S/c1-6-10-14-15-16-17-18-19-20-21-22-23-27-30-28(5)29(24-11-7-2)31(25-12-8-3)33(37(34,35)36)32(30)26-13-9-4/h6-27H2,1-5H3,(H,34,35,36).
What are the key properties of 2,3,6-tributyl-4-methyl-5-tetradecylbenzenesulfonic acid?
2,3,6-tributyl-4-methyl-5-tetradecylbenzenesulfonic acid has a molecular weight of 536.91 g/mol, XLogP of 10.51, 23 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-tributyl-4-methyl-5-tetradecylbenzenesulfonic acid is sourced from PubChem (CID 175131285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).