6-decyl-2-benzothiophene-5-sulfonic acid

C18H26O3S2 — CID 87845511

IUPAC6-decyl-2-benzothiophene-5-sulfonic acid
SMILESCCCCCCCCCCc1cc2cscc2cc1S(=O)(=O)O
InChIInChI=1S/C18H26O3S2/c1-2-3-4-5-6-7-8-9-10-15-11-16-13-22-14-17(16)12-18(15)23(19,20)21/h11-14H,2-10H2,1H3,(H,19,20,21)
InChIKeyUWJMZNFOMPRHMH-UHFFFAOYSA-N
MW354.54 g/mol
LogP5.83
Rot. Bonds10

About 6-decyl-2-benzothiophene-5-sulfonic acid

6-decyl-2-benzothiophene-5-sulfonic acid (PubChem CID 87845511) has the molecular formula C18H26O3S2 and a molecular weight of 354.54 g/mol. Its IUPAC name is 6-decyl-2-benzothiophene-5-sulfonic acid.

Molecular Properties

Compound Name6-decyl-2-benzothiophene-5-sulfonic acid
PubChem CID87845511
Molecular FormulaC18H26O3S2
Molecular Weight354.54 g/mol
Exact Mass354.13
IUPAC Name6-decyl-2-benzothiophene-5-sulfonic acid
SMILESCCCCCCCCCCc1cc2cscc2cc1S(=O)(=O)O
InChIInChI=1S/C18H26O3S2/c1-2-3-4-5-6-7-8-9-10-15-11-16-13-22-14-17(16)12-18(15)23(19,20)21/h11-14H,2-10H2,1H3,(H,19,20,21)
InChIKeyUWJMZNFOMPRHMH-UHFFFAOYSA-N
XLogP5.83
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.54
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3,6-di(nonyl)naphthalene-2,7-disulfonic acid
CID 11434893
3,8-didodecylnaphthalene-2-sulfonic acid
CID 101319611
3,6-di(tridecyl)naphthalene-2-sulfonic acid
CID 101319649
3,7-di(heptadecyl)naphthalene-2-sulfonic acid
CID 101319819
2,5-dipropyl-4-undecylbenzenesulfonic acid
CID 102390588
3,5-dihexylnaphthalene-2-sulfonic acid
CID 101319397
2-hexadecyl-4-hydroxybenzenesulfonic acid
CID 101301390
4-methyl-2-octadecylbenzenesulfonic acid
CID 54163879
6,7-di(tridecyl)naphthalene-1-sulfonic acid
CID 101319172
4-tert-butyl-2-hexadecylbenzenesulfonic acid
CID 175694533
4-nonyl-2,3-dioctylbenzenesulfonic acid
CID 18411323
5-hexadecyl-2,3,4-trimethylbenzenesulfonic acid
CID 141115359

Frequently Asked Questions

What is the IUPAC name of 6-decyl-2-benzothiophene-5-sulfonic acid?
The IUPAC name of 6-decyl-2-benzothiophene-5-sulfonic acid (CID 87845511) is 6-decyl-2-benzothiophene-5-sulfonic acid.
What is the SMILES notation for 6-decyl-2-benzothiophene-5-sulfonic acid?
The canonical SMILES for 6-decyl-2-benzothiophene-5-sulfonic acid is CCCCCCCCCCc1cc2cscc2cc1S(=O)(=O)O.
What is the InChIKey of 6-decyl-2-benzothiophene-5-sulfonic acid?
The InChIKey is UWJMZNFOMPRHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3S2/c1-2-3-4-5-6-7-8-9-10-15-11-16-13-22-14-17(16)12-18(15)23(19,20)21/h11-14H,2-10H2,1H3,(H,19,20,21).
What are the key properties of 6-decyl-2-benzothiophene-5-sulfonic acid?
6-decyl-2-benzothiophene-5-sulfonic acid has a molecular weight of 354.54 g/mol, XLogP of 5.83, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-decyl-2-benzothiophene-5-sulfonic acid is sourced from PubChem (CID 87845511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).