2,3-dimethyl-6-tridecylbenzenesulfonic acid

C21H36O3S — CID 14205936

IUPAC2,3-dimethyl-6-tridecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCc1ccc(C)c(C)c1S(=O)(=O)O
InChIInChI=1S/C21H36O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-17-16-18(2)19(3)21(20)25(22,23)24/h16-17H,4-15H2,1-3H3,(H,22,23,24)
InChIKeyIILSELLDDPUNPZ-UHFFFAOYSA-N
MW368.58 g/mol
LogP6.40
Rot. Bonds13

About 2,3-dimethyl-6-tridecylbenzenesulfonic acid

2,3-dimethyl-6-tridecylbenzenesulfonic acid (PubChem CID 14205936) has the molecular formula C21H36O3S and a molecular weight of 368.58 g/mol. Its IUPAC name is 2,3-dimethyl-6-tridecylbenzenesulfonic acid.

Molecular Properties

Compound Name2,3-dimethyl-6-tridecylbenzenesulfonic acid
PubChem CID14205936
Molecular FormulaC21H36O3S
Molecular Weight368.58 g/mol
Exact Mass368.24
IUPAC Name2,3-dimethyl-6-tridecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCc1ccc(C)c(C)c1S(=O)(=O)O
InChIInChI=1S/C21H36O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-17-16-18(2)19(3)21(20)25(22,23)24/h16-17H,4-15H2,1-3H3,(H,22,23,24)
InChIKeyIILSELLDDPUNPZ-UHFFFAOYSA-N
XLogP6.40
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.58
LogP ≤ 56.40
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

2,6-di(nonyl)naphthalene-1,5-disulfonic acid
CID 57358299
3,4-dioctylbenzene-1,2-disulfonic acid
CID 18944593
3-octadecylbenzene-1,2-disulfonic acid
CID 18944543
3-octylbenzene-1,2-disulfonic acid
CID 18944592
3-nonylbenzene-1,2-disulfonic acid
CID 18944644
2-dodecyl-6-hydroxybenzenesulfonic acid
CID 23044763
azane;3,4-dimethyl-2-nonylbenzenesulfonic acid
CID 173344660
2,3-dimethyl-6-octylphenol
CID 141122420
2,3,6-tributyl-4-methyl-5-tetradecylbenzenesulfonic acid
CID 175131285
CID 87495207
CID 87495207
1,2-dimethyl-3,4-dioctylbenzene
CID 175311687
2,7-di(heptadecyl)naphthalene-1-sulfonic acid
CID 101319308

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-6-tridecylbenzenesulfonic acid?
The IUPAC name of 2,3-dimethyl-6-tridecylbenzenesulfonic acid (CID 14205936) is 2,3-dimethyl-6-tridecylbenzenesulfonic acid.
What is the SMILES notation for 2,3-dimethyl-6-tridecylbenzenesulfonic acid?
The canonical SMILES for 2,3-dimethyl-6-tridecylbenzenesulfonic acid is CCCCCCCCCCCCCc1ccc(C)c(C)c1S(=O)(=O)O.
What is the InChIKey of 2,3-dimethyl-6-tridecylbenzenesulfonic acid?
The InChIKey is IILSELLDDPUNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-17-16-18(2)19(3)21(20)25(22,23)24/h16-17H,4-15H2,1-3H3,(H,22,23,24).
What are the key properties of 2,3-dimethyl-6-tridecylbenzenesulfonic acid?
2,3-dimethyl-6-tridecylbenzenesulfonic acid has a molecular weight of 368.58 g/mol, XLogP of 6.40, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-6-tridecylbenzenesulfonic acid is sourced from PubChem (CID 14205936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).