6-(benzenesulfonyl)hexane-1-sulfonic acid

C12H18O5S2 — CID 123592456

IUPAC6-(benzenesulfonyl)hexane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H18O5S2/c13-18(14,12-8-4-3-5-9-12)10-6-1-2-7-11-19(15,16)17/h3-5,8-9H,1-2,6-7,10-11H2,(H,15,16,17)
InChIKeyAJUHNDDVSOAOGG-UHFFFAOYSA-N
MW306.40 g/mol
LogP1.91
Rot. Bonds8

About 6-(benzenesulfonyl)hexane-1-sulfonic acid

6-(benzenesulfonyl)hexane-1-sulfonic acid (PubChem CID 123592456) has the molecular formula C12H18O5S2 and a molecular weight of 306.40 g/mol. Its IUPAC name is 6-(benzenesulfonyl)hexane-1-sulfonic acid.

Molecular Properties

Compound Name6-(benzenesulfonyl)hexane-1-sulfonic acid
PubChem CID123592456
Molecular FormulaC12H18O5S2
Molecular Weight306.40 g/mol
Exact Mass306.06
IUPAC Name6-(benzenesulfonyl)hexane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H18O5S2/c13-18(14,12-8-4-3-5-9-12)10-6-1-2-7-11-19(15,16)17/h3-5,8-9H,1-2,6-7,10-11H2,(H,15,16,17)
InChIKeyAJUHNDDVSOAOGG-UHFFFAOYSA-N
XLogP1.91
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

7-(benzenesulfonyl)heptanoic acid
CID 70396928
5-(4-fluorophenyl)sulfonylpentane-1-sulfonic acid
CID 123168445
10-phenyldecane-1-sulfonic acid
CID 58984189
4-bromobutylsulfonylbenzene
CID 11482789
3-(4-methylphenyl)sulfonylpropane-1-sulfonic acid
CID 21412919
5-(benzenesulfonyl)pentanal
CID 14120174
10-phenoxydecane-1-sulfonic acid
CID 58984193
octane-1,8-disulfonic acid
CID 18172926
2-[3-(benzenesulfonyl)propyl]guanidine
CID 51131551
7,7,7-triphenylheptane-1-sulfonic acid
CID 151892419
N-[6-(benzenesulfonyl)hexyl]-N-carbamoylacetamide
CID 141152994
[(9S)-9-methyltridecyl]sulfonylbenzene
CID 11110546

Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonyl)hexane-1-sulfonic acid?
The IUPAC name of 6-(benzenesulfonyl)hexane-1-sulfonic acid (CID 123592456) is 6-(benzenesulfonyl)hexane-1-sulfonic acid.
What is the SMILES notation for 6-(benzenesulfonyl)hexane-1-sulfonic acid?
The canonical SMILES for 6-(benzenesulfonyl)hexane-1-sulfonic acid is O=S(=O)(O)CCCCCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 6-(benzenesulfonyl)hexane-1-sulfonic acid?
The InChIKey is AJUHNDDVSOAOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5S2/c13-18(14,12-8-4-3-5-9-12)10-6-1-2-7-11-19(15,16)17/h3-5,8-9H,1-2,6-7,10-11H2,(H,15,16,17).
What are the key properties of 6-(benzenesulfonyl)hexane-1-sulfonic acid?
6-(benzenesulfonyl)hexane-1-sulfonic acid has a molecular weight of 306.40 g/mol, XLogP of 1.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonyl)hexane-1-sulfonic acid is sourced from PubChem (CID 123592456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).