2,3-di(heptadecyl)benzenesulfonic acid

C40H74O3S — CID 122610837

IUPAC2,3-di(heptadecyl)benzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)O)c1CCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H74O3S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-38-35-33-37-40(44(41,42)43)39(38)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,35,37H,3-32,34,36H2,1-2H3,(H,41,42,43)
InChIKeyONZNOTARJXRMOM-UHFFFAOYSA-N
MW635.10 g/mol
LogP13.76
Rot. Bonds33

About 2,3-di(heptadecyl)benzenesulfonic acid

2,3-di(heptadecyl)benzenesulfonic acid (PubChem CID 122610837) has the molecular formula C40H74O3S and a molecular weight of 635.10 g/mol. Its IUPAC name is 2,3-di(heptadecyl)benzenesulfonic acid.

Molecular Properties

Compound Name2,3-di(heptadecyl)benzenesulfonic acid
PubChem CID122610837
Molecular FormulaC40H74O3S
Molecular Weight635.10 g/mol
Exact Mass634.54
IUPAC Name2,3-di(heptadecyl)benzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)O)c1CCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H74O3S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-38-35-33-37-40(44(41,42)43)39(38)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,35,37H,3-32,34,36H2,1-2H3,(H,41,42,43)
InChIKeyONZNOTARJXRMOM-UHFFFAOYSA-N
XLogP13.76
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.10
LogP ≤ 513.76
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

2,3-diheptylbenzenesulfonic acid
CID 122610793
3-dodecyl-2-methylbenzenesulfonic acid
CID 14917352
sulfuric acid;1,2,3-trihexadecylbenzene
CID 172861060
sulfuric acid;1,2,3-trioctylbenzene
CID 172814095
2-prop-2-enyl-3-tetradecylbenzenesulfonic acid
CID 175204533
3-dodecyl-2-prop-2-enylbenzenesulfonic acid
CID 87064994
3-methyl-2-tetracosylbenzenesulfonic acid
CID 139807839
3-octadecylbenzene-1,2-disulfonic acid
CID 18944543
3-octylbenzene-1,2-disulfonic acid
CID 18944592
3-nonylbenzene-1,2-disulfonic acid
CID 18944644
4-nonyl-2,3-dioctylbenzenesulfonic acid
CID 18411323
lithium 2-dodecylbenzenesulfonic acid
CID 22564411

Frequently Asked Questions

What is the IUPAC name of 2,3-di(heptadecyl)benzenesulfonic acid?
The IUPAC name of 2,3-di(heptadecyl)benzenesulfonic acid (CID 122610837) is 2,3-di(heptadecyl)benzenesulfonic acid.
What is the SMILES notation for 2,3-di(heptadecyl)benzenesulfonic acid?
The canonical SMILES for 2,3-di(heptadecyl)benzenesulfonic acid is CCCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)O)c1CCCCCCCCCCCCCCCCC.
What is the InChIKey of 2,3-di(heptadecyl)benzenesulfonic acid?
The InChIKey is ONZNOTARJXRMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H74O3S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-38-35-33-37-40(44(41,42)43)39(38)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,35,37H,3-32,34,36H2,1-2H3,(H,41,42,43).
What are the key properties of 2,3-di(heptadecyl)benzenesulfonic acid?
2,3-di(heptadecyl)benzenesulfonic acid has a molecular weight of 635.10 g/mol, XLogP of 13.76, 33 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(heptadecyl)benzenesulfonic acid is sourced from PubChem (CID 122610837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).