4-tert-butyl-3-dodecylbenzenesulfonic acid

C22H38O3S — CID 168865049

IUPAC4-tert-butyl-3-dodecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCc1cc(S(=O)(=O)O)ccc1C(C)(C)C
InChIInChI=1S/C22H38O3S/c1-5-6-7-8-9-10-11-12-13-14-15-19-18-20(26(23,24)25)16-17-21(19)22(2,3)4/h16-18H,5-15H2,1-4H3,(H,23,24,25)
InChIKeyOGAWWWVZYYAYMM-UHFFFAOYSA-N
MW382.61 g/mol
LogP6.69
Rot. Bonds12

About 4-tert-butyl-3-dodecylbenzenesulfonic acid

4-tert-butyl-3-dodecylbenzenesulfonic acid (PubChem CID 168865049) has the molecular formula C22H38O3S and a molecular weight of 382.61 g/mol. Its IUPAC name is 4-tert-butyl-3-dodecylbenzenesulfonic acid.

Molecular Properties

Compound Name4-tert-butyl-3-dodecylbenzenesulfonic acid
PubChem CID168865049
Molecular FormulaC22H38O3S
Molecular Weight382.61 g/mol
Exact Mass382.25
IUPAC Name4-tert-butyl-3-dodecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCc1cc(S(=O)(=O)O)ccc1C(C)(C)C
InChIInChI=1S/C22H38O3S/c1-5-6-7-8-9-10-11-12-13-14-15-19-18-20(26(23,24)25)16-17-21(19)22(2,3)4/h16-18H,5-15H2,1-4H3,(H,23,24,25)
InChIKeyOGAWWWVZYYAYMM-UHFFFAOYSA-N
XLogP6.69
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.61
LogP ≤ 56.69
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

4-tert-butyl-3-propylbenzenesulfonic acid
CID 141172915
azane;3-butyl-4-(3-ethylpentan-3-yl)benzenesulfonic acid
CID 174758788
6,7-di(tridecyl)naphthalene-2-sulfonic acid
CID 101319669
3-fluoro-4-octylbenzenesulfonic acid
CID 87359696
sodium 5-sulfo-2-tridecylphenolate
CID 101301489
3-hexadecyl-4-(3-methylbut-2-en-2-yl)benzenesulfonic acid
CID 178075808
lithium;hydride;3-(2-methylpropyl)-4-pentadecylbenzenesulfonic acid
CID 173455208
8-decylnaphthalene-2-sulfonic acid
CID 101315066
3,4-di(nonyl)naphthalene-1,6-disulfonic acid
CID 174830226
3-propyl-4-(4-propylheptan-4-yl)benzenesulfonic acid
CID 174858803
4-tert-butyl-2-hexadecylbenzenesulfonic acid
CID 175694533
7,8-diheptylnaphthalene-2-sulfonic acid
CID 101319465

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-dodecylbenzenesulfonic acid?
The IUPAC name of 4-tert-butyl-3-dodecylbenzenesulfonic acid (CID 168865049) is 4-tert-butyl-3-dodecylbenzenesulfonic acid.
What is the SMILES notation for 4-tert-butyl-3-dodecylbenzenesulfonic acid?
The canonical SMILES for 4-tert-butyl-3-dodecylbenzenesulfonic acid is CCCCCCCCCCCCc1cc(S(=O)(=O)O)ccc1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-3-dodecylbenzenesulfonic acid?
The InChIKey is OGAWWWVZYYAYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O3S/c1-5-6-7-8-9-10-11-12-13-14-15-19-18-20(26(23,24)25)16-17-21(19)22(2,3)4/h16-18H,5-15H2,1-4H3,(H,23,24,25).
What are the key properties of 4-tert-butyl-3-dodecylbenzenesulfonic acid?
4-tert-butyl-3-dodecylbenzenesulfonic acid has a molecular weight of 382.61 g/mol, XLogP of 6.69, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-dodecylbenzenesulfonic acid is sourced from PubChem (CID 168865049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).