6-(1,2-dimethyl-6-sulfoinden-1-yl)hexanoic acid

C17H22O5S — CID 23586437

IUPAC6-(1,2-dimethyl-6-sulfoinden-1-yl)hexanoic acid
SMILESCC1=Cc2ccc(S(=O)(=O)O)cc2C1(C)CCCCCC(=O)O
InChIInChI=1S/C17H22O5S/c1-12-10-13-7-8-14(23(20,21)22)11-15(13)17(12,2)9-5-3-4-6-16(18)19/h7-8,10-11H,3-6,9H2,1-2H3,(H,18,19)(H,20,21,22)
InChIKeyOEIAGOBSCHWVJL-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.64
Rot. Bonds7

About 6-(1,2-dimethyl-6-sulfoinden-1-yl)hexanoic acid

6-(1,2-dimethyl-6-sulfoinden-1-yl)hexanoic acid (PubChem CID 23586437) has the molecular formula C17H22O5S and a molecular weight of 338.43 g/mol. Its IUPAC name is 6-(1,2-dimethyl-6-sulfoinden-1-yl)hexanoic acid.

Molecular Properties

Compound Name6-(1,2-dimethyl-6-sulfoinden-1-yl)hexanoic acid
PubChem CID23586437
Molecular FormulaC17H22O5S
Molecular Weight338.43 g/mol
Exact Mass338.12
IUPAC Name6-(1,2-dimethyl-6-sulfoinden-1-yl)hexanoic acid
SMILESCC1=Cc2ccc(S(=O)(=O)O)cc2C1(C)CCCCCC(=O)O
InChIInChI=1S/C17H22O5S/c1-12-10-13-7-8-14(23(20,21)22)11-15(13)17(12,2)9-5-3-4-6-16(18)19/h7-8,10-11H,3-6,9H2,1-2H3,(H,18,19)(H,20,21,22)
InChIKeyOEIAGOBSCHWVJL-UHFFFAOYSA-N
XLogP3.64
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.64
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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Frequently Asked Questions

What is the IUPAC name of 6-(1,2-dimethyl-6-sulfoinden-1-yl)hexanoic acid?
The IUPAC name of 6-(1,2-dimethyl-6-sulfoinden-1-yl)hexanoic acid (CID 23586437) is 6-(1,2-dimethyl-6-sulfoinden-1-yl)hexanoic acid.
What is the SMILES notation for 6-(1,2-dimethyl-6-sulfoinden-1-yl)hexanoic acid?
The canonical SMILES for 6-(1,2-dimethyl-6-sulfoinden-1-yl)hexanoic acid is CC1=Cc2ccc(S(=O)(=O)O)cc2C1(C)CCCCCC(=O)O.
What is the InChIKey of 6-(1,2-dimethyl-6-sulfoinden-1-yl)hexanoic acid?
The InChIKey is OEIAGOBSCHWVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5S/c1-12-10-13-7-8-14(23(20,21)22)11-15(13)17(12,2)9-5-3-4-6-16(18)19/h7-8,10-11H,3-6,9H2,1-2H3,(H,18,19)(H,20,21,22).
What are the key properties of 6-(1,2-dimethyl-6-sulfoinden-1-yl)hexanoic acid?
6-(1,2-dimethyl-6-sulfoinden-1-yl)hexanoic acid has a molecular weight of 338.43 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,2-dimethyl-6-sulfoinden-1-yl)hexanoic acid is sourced from PubChem (CID 23586437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).