2,3-dimethylbenzenesulfonic acid;heptane

C15H26O3S — CID 175269742

IUPAC2,3-dimethylbenzenesulfonic acid;heptane
SMILESCCCCCCC.Cc1cccc(S(=O)(=O)O)c1C
InChIInChI=1S/C8H10O3S.C7H16/c1-6-4-3-5-8(7(6)2)12(9,10)11;1-3-5-7-6-4-2/h3-5H,1-2H3,(H,9,10,11);3-7H2,1-2H3
InChIKeyOUKKNUIFVWEHST-UHFFFAOYSA-N
MW286.44 g/mol
LogP4.53
Rot. Bonds5

About 2,3-dimethylbenzenesulfonic acid;heptane

2,3-dimethylbenzenesulfonic acid;heptane (PubChem CID 175269742) has the molecular formula C15H26O3S and a molecular weight of 286.44 g/mol. Its IUPAC name is 2,3-dimethylbenzenesulfonic acid;heptane.

Molecular Properties

Compound Name2,3-dimethylbenzenesulfonic acid;heptane
PubChem CID175269742
Molecular FormulaC15H26O3S
Molecular Weight286.44 g/mol
Exact Mass286.16
IUPAC Name2,3-dimethylbenzenesulfonic acid;heptane
SMILESCCCCCCC.Cc1cccc(S(=O)(=O)O)c1C
InChIInChI=1S/C8H10O3S.C7H16/c1-6-4-3-5-8(7(6)2)12(9,10)11;1-3-5-7-6-4-2/h3-5H,1-2H3,(H,9,10,11);3-7H2,1-2H3
InChIKeyOUKKNUIFVWEHST-UHFFFAOYSA-N
XLogP4.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 54.53
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-methyl-2-tetracosylbenzenesulfonic acid
CID 139807839
2,3-dimethylbenzenesulfonic acid;hydrobromide
CID 174797695
3-dodecyl-2-methylbenzenesulfonic acid
CID 14917352
CID 173308144
CID 173308144
2,3-dimethylbenzenesulfonic acid;propanenitrile;trihydrate
CID 174592710
1-chloropentane;2-methylbenzenesulfonic acid
CID 174931288
acetic acid;2,3-dimethylbenzenesulfonic acid;hydrate
CID 175193876
2-butyl-3-hydroxybenzenesulfonic acid
CID 45254674
azane;3,4-dimethyl-2-nonylbenzenesulfonic acid
CID 173344660
2,3-diheptylbenzenesulfonic acid
CID 122610793
2,3-di(heptadecyl)benzenesulfonic acid
CID 122610837
octadecyl 2,3-dimethylbenzenesulfonate
CID 57356383

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbenzenesulfonic acid;heptane?
The IUPAC name of 2,3-dimethylbenzenesulfonic acid;heptane (CID 175269742) is 2,3-dimethylbenzenesulfonic acid;heptane.
What is the SMILES notation for 2,3-dimethylbenzenesulfonic acid;heptane?
The canonical SMILES for 2,3-dimethylbenzenesulfonic acid;heptane is CCCCCCC.Cc1cccc(S(=O)(=O)O)c1C.
What is the InChIKey of 2,3-dimethylbenzenesulfonic acid;heptane?
The InChIKey is OUKKNUIFVWEHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S.C7H16/c1-6-4-3-5-8(7(6)2)12(9,10)11;1-3-5-7-6-4-2/h3-5H,1-2H3,(H,9,10,11);3-7H2,1-2H3.
What are the key properties of 2,3-dimethylbenzenesulfonic acid;heptane?
2,3-dimethylbenzenesulfonic acid;heptane has a molecular weight of 286.44 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbenzenesulfonic acid;heptane is sourced from PubChem (CID 175269742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).