2,5-di(decan-2-yl)benzenesulfonic acid

C26H46O3S — CID 54370277

IUPAC2,5-di(decan-2-yl)benzenesulfonic acid
SMILESCCCCCCCCC(C)c1ccc(C(C)CCCCCCCC)c(S(=O)(=O)O)c1
InChIInChI=1S/C26H46O3S/c1-5-7-9-11-13-15-17-22(3)24-19-20-25(26(21-24)30(27,28)29)23(4)18-16-14-12-10-8-6-2/h19-23H,5-18H2,1-4H3,(H,27,28,29)
InChIKeyUSSBJPLBGZDHPZ-UHFFFAOYSA-N
MW438.72 g/mol
LogP8.64
Rot. Bonds17

About 2,5-di(decan-2-yl)benzenesulfonic acid

2,5-di(decan-2-yl)benzenesulfonic acid (PubChem CID 54370277) has the molecular formula C26H46O3S and a molecular weight of 438.72 g/mol. Its IUPAC name is 2,5-di(decan-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name2,5-di(decan-2-yl)benzenesulfonic acid
PubChem CID54370277
Molecular FormulaC26H46O3S
Molecular Weight438.72 g/mol
Exact Mass438.32
IUPAC Name2,5-di(decan-2-yl)benzenesulfonic acid
SMILESCCCCCCCCC(C)c1ccc(C(C)CCCCCCCC)c(S(=O)(=O)O)c1
InChIInChI=1S/C26H46O3S/c1-5-7-9-11-13-15-17-22(3)24-19-20-25(26(21-24)30(27,28)29)23(4)18-16-14-12-10-8-6-2/h19-23H,5-18H2,1-4H3,(H,27,28,29)
InChIKeyUSSBJPLBGZDHPZ-UHFFFAOYSA-N
XLogP8.64
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.72
LogP ≤ 58.64
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-tetradecan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonic acid
CID 169446924
4-[(2S)-undecan-2-yl]benzenesulfonic acid
CID 124577681
4-undecan-2-ylbenzenesulfonic acid
CID 6454295
sulfuric acid;tridecan-2-ylbenzene
CID 70428622
sodium 4-decan-2-ylbenzenesulfonate
CID 23691725
4-dodecan-2-ylbenzenesulfonate;methane
CID 160695225
sodium 2-dodecan-2-ylbenzenesulfonate
CID 23700934
2-hydroxy-5-octadecan-2-yloxybenzenesulfonic acid
CID 88705531
3-pentadecan-2-ylphenol
CID 57199867
2-(3-fluorononan-2-yl)-4-methylbenzenesulfonic acid
CID 88511178
5-nonan-2-ylbenzene-1,3-diol
CID 15347172
4-docosan-2-ylaniline
CID 22757336

Frequently Asked Questions

What is the IUPAC name of 2,5-di(decan-2-yl)benzenesulfonic acid?
The IUPAC name of 2,5-di(decan-2-yl)benzenesulfonic acid (CID 54370277) is 2,5-di(decan-2-yl)benzenesulfonic acid.
What is the SMILES notation for 2,5-di(decan-2-yl)benzenesulfonic acid?
The canonical SMILES for 2,5-di(decan-2-yl)benzenesulfonic acid is CCCCCCCCC(C)c1ccc(C(C)CCCCCCCC)c(S(=O)(=O)O)c1.
What is the InChIKey of 2,5-di(decan-2-yl)benzenesulfonic acid?
The InChIKey is USSBJPLBGZDHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O3S/c1-5-7-9-11-13-15-17-22(3)24-19-20-25(26(21-24)30(27,28)29)23(4)18-16-14-12-10-8-6-2/h19-23H,5-18H2,1-4H3,(H,27,28,29).
What are the key properties of 2,5-di(decan-2-yl)benzenesulfonic acid?
2,5-di(decan-2-yl)benzenesulfonic acid has a molecular weight of 438.72 g/mol, XLogP of 8.64, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-di(decan-2-yl)benzenesulfonic acid is sourced from PubChem (CID 54370277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).