6-(3,5-dimethyl-2-sulfophenyl)hexanoic acid

C14H20O5S — CID 19377122

IUPAC6-(3,5-dimethyl-2-sulfophenyl)hexanoic acid
SMILESCc1cc(C)c(S(=O)(=O)O)c(CCCCCC(=O)O)c1
InChIInChI=1S/C14H20O5S/c1-10-8-11(2)14(20(17,18)19)12(9-10)6-4-3-5-7-13(15)16/h8-9H,3-7H2,1-2H3,(H,15,16)(H,17,18,19)
InChIKeyWGMYIRWXUGZECA-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.74
Rot. Bonds7

About 6-(3,5-dimethyl-2-sulfophenyl)hexanoic acid

6-(3,5-dimethyl-2-sulfophenyl)hexanoic acid (PubChem CID 19377122) has the molecular formula C14H20O5S and a molecular weight of 300.38 g/mol. Its IUPAC name is 6-(3,5-dimethyl-2-sulfophenyl)hexanoic acid.

Molecular Properties

Compound Name6-(3,5-dimethyl-2-sulfophenyl)hexanoic acid
PubChem CID19377122
Molecular FormulaC14H20O5S
Molecular Weight300.38 g/mol
Exact Mass300.10
IUPAC Name6-(3,5-dimethyl-2-sulfophenyl)hexanoic acid
SMILESCc1cc(C)c(S(=O)(=O)O)c(CCCCCC(=O)O)c1
InChIInChI=1S/C14H20O5S/c1-10-8-11(2)14(20(17,18)19)12(9-10)6-4-3-5-7-13(15)16/h8-9H,3-7H2,1-2H3,(H,15,16)(H,17,18,19)
InChIKeyWGMYIRWXUGZECA-UHFFFAOYSA-N
XLogP2.74
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.74
H-Bond Donors ≤ 52
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

11-(3-oxocyclopropen-1-yl)undecanoic acid
CID 10243288
14-(4-sulfophenyl)tetradecanoic acid
CID 90747531
4-(17-carboxyheptadecyl)-3-methylbenzoic acid
CID 54333314
7-[(2,4,6-trimethylbenzoyl)amino]heptanoic acid
CID 24695626
6-[4-(2,4,6-trimethylphenyl)butanoylamino]hexanoic acid
CID 94966889
4-(4,6-dimethyl-1H-indol-3-yl)butanoic acid
CID 82390563
7-[(3,5-dimethylphenyl)sulfonylamino]heptanoic acid
CID 60640044
dodecanedioic acid;1,4-xylene
CID 66586315
decanedioic acid;1,2-xylene;1,3-xylene
CID 175017838
10-(2,5-dihydroxy-4-tetradecylphenyl)decanoic acid
CID 23471248
6-[3-(3,5-dimethylphenyl)propanoylamino]hexanoic acid
CID 120522582
3-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 39385586

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethyl-2-sulfophenyl)hexanoic acid?
The IUPAC name of 6-(3,5-dimethyl-2-sulfophenyl)hexanoic acid (CID 19377122) is 6-(3,5-dimethyl-2-sulfophenyl)hexanoic acid.
What is the SMILES notation for 6-(3,5-dimethyl-2-sulfophenyl)hexanoic acid?
The canonical SMILES for 6-(3,5-dimethyl-2-sulfophenyl)hexanoic acid is Cc1cc(C)c(S(=O)(=O)O)c(CCCCCC(=O)O)c1.
What is the InChIKey of 6-(3,5-dimethyl-2-sulfophenyl)hexanoic acid?
The InChIKey is WGMYIRWXUGZECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5S/c1-10-8-11(2)14(20(17,18)19)12(9-10)6-4-3-5-7-13(15)16/h8-9H,3-7H2,1-2H3,(H,15,16)(H,17,18,19).
What are the key properties of 6-(3,5-dimethyl-2-sulfophenyl)hexanoic acid?
6-(3,5-dimethyl-2-sulfophenyl)hexanoic acid has a molecular weight of 300.38 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethyl-2-sulfophenyl)hexanoic acid is sourced from PubChem (CID 19377122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).