6-(4-methylphenyl)-6-oxohexane-1-sulfonic acid

C13H18O4S — CID 58052682

IUPAC6-(4-methylphenyl)-6-oxohexane-1-sulfonic acid
SMILESCc1ccc(C(=O)CCCCCS(=O)(=O)O)cc1
InChIInChI=1S/C13H18O4S/c1-11-6-8-12(9-7-11)13(14)5-3-2-4-10-18(15,16)17/h6-9H,2-5,10H2,1H3,(H,15,16,17)
InChIKeyIIXIYEVHCMWZNC-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.63
Rot. Bonds7

About 6-(4-methylphenyl)-6-oxohexane-1-sulfonic acid

6-(4-methylphenyl)-6-oxohexane-1-sulfonic acid (PubChem CID 58052682) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 6-(4-methylphenyl)-6-oxohexane-1-sulfonic acid.

Molecular Properties

Compound Name6-(4-methylphenyl)-6-oxohexane-1-sulfonic acid
PubChem CID58052682
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name6-(4-methylphenyl)-6-oxohexane-1-sulfonic acid
SMILESCc1ccc(C(=O)CCCCCS(=O)(=O)O)cc1
InChIInChI=1S/C13H18O4S/c1-11-6-8-12(9-7-11)13(14)5-3-2-4-10-18(15,16)17/h6-9H,2-5,10H2,1H3,(H,15,16,17)
InChIKeyIIXIYEVHCMWZNC-UHFFFAOYSA-N
XLogP2.63
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.63
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-[5-[7-(4-methylphenyl)-7-oxoheptanoyl]-2,3-dipropoxyphenoxy]propane-1-sulfonic acid
CID 159165135
6-(4-methylphenyl)sulfonyl-1-phenylhexan-1-one
CID 5006205
12-(4-methylphenyl)-12-oxododecanal
CID 11300702
ethyl 7-(4-methylphenyl)-7-oxoheptanoate
CID 24727327
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-(4-methylphenyl)-2-pentylsulfonylethanone
CID 107764438
3-fluoro-1-(4-methylphenyl)propan-1-one
CID 89142724
3-(4-methylphenyl)sulfonylpropane-1-sulfonic acid
CID 21412919
1-[4-[2,3,4,5,6-pentakis(4-dodecanoylphenyl)phenyl]phenyl]dodecan-1-one
CID 101036132
[(4-heptanoylphenyl)-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 87103370
1-[4-[4-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one
CID 4202714
1-(4-methylphenyl)sulfonyl-3-(4-octadecanoylphenyl)urea
CID 21459629

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)-6-oxohexane-1-sulfonic acid?
The IUPAC name of 6-(4-methylphenyl)-6-oxohexane-1-sulfonic acid (CID 58052682) is 6-(4-methylphenyl)-6-oxohexane-1-sulfonic acid.
What is the SMILES notation for 6-(4-methylphenyl)-6-oxohexane-1-sulfonic acid?
The canonical SMILES for 6-(4-methylphenyl)-6-oxohexane-1-sulfonic acid is Cc1ccc(C(=O)CCCCCS(=O)(=O)O)cc1.
What is the InChIKey of 6-(4-methylphenyl)-6-oxohexane-1-sulfonic acid?
The InChIKey is IIXIYEVHCMWZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-11-6-8-12(9-7-11)13(14)5-3-2-4-10-18(15,16)17/h6-9H,2-5,10H2,1H3,(H,15,16,17).
What are the key properties of 6-(4-methylphenyl)-6-oxohexane-1-sulfonic acid?
6-(4-methylphenyl)-6-oxohexane-1-sulfonic acid has a molecular weight of 270.35 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-6-oxohexane-1-sulfonic acid is sourced from PubChem (CID 58052682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).