6-[6-fluoro-2,3-dimethyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-3-yl]hexanoic acid

C21H28F4NO5S+ — CID 16718313

IUPAC6-[6-fluoro-2,3-dimethyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-3-yl]hexanoic acid
SMILESCC1=[N+](CCCCS(=O)(=O)O)c2cc(F)cc(C(F)(F)F)c2C1(C)CCCCCC(=O)O
InChIInChI=1S/C21H27F4NO5S/c1-14-20(2,9-5-3-4-8-18(27)28)19-16(21(23,24)25)12-15(22)13-17(19)26(14)10-6-7-11-32(29,30)31/h12-13H,3-11H2,1-2H3,(H-,27,28,29,30,31)/p+1
InChIKeyFHSGKXMZNPHKLQ-UHFFFAOYSA-O
MW482.52 g/mol
LogP4.92
Rot. Bonds11

About 6-[6-fluoro-2,3-dimethyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-3-yl]hexanoic acid

6-[6-fluoro-2,3-dimethyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-3-yl]hexanoic acid (PubChem CID 16718313) has the molecular formula C21H28F4NO5S+ and a molecular weight of 482.52 g/mol. Its IUPAC name is 6-[6-fluoro-2,3-dimethyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-3-yl]hexanoic acid.

Molecular Properties

Compound Name6-[6-fluoro-2,3-dimethyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-3-yl]hexanoic acid
PubChem CID16718313
Molecular FormulaC21H28F4NO5S+
Molecular Weight482.52 g/mol
Exact Mass482.16
IUPAC Name6-[6-fluoro-2,3-dimethyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-3-yl]hexanoic acid
SMILESCC1=[N+](CCCCS(=O)(=O)O)c2cc(F)cc(C(F)(F)F)c2C1(C)CCCCCC(=O)O
InChIInChI=1S/C21H27F4NO5S/c1-14-20(2,9-5-3-4-8-18(27)28)19-16(21(23,24)25)12-15(22)13-17(19)26(14)10-6-7-11-32(29,30)31/h12-13H,3-11H2,1-2H3,(H-,27,28,29,30,31)/p+1
InChIKeyFHSGKXMZNPHKLQ-UHFFFAOYSA-O
XLogP4.92
TPSA94.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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-[6-fluoro-2,3-dimethyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-3-yl]hexanoic acid?
The IUPAC name of 6-[6-fluoro-2,3-dimethyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-3-yl]hexanoic acid (CID 16718313) is 6-[6-fluoro-2,3-dimethyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-3-yl]hexanoic acid.
What is the SMILES notation for 6-[6-fluoro-2,3-dimethyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-3-yl]hexanoic acid?
The canonical SMILES for 6-[6-fluoro-2,3-dimethyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-3-yl]hexanoic acid is CC1=[N+](CCCCS(=O)(=O)O)c2cc(F)cc(C(F)(F)F)c2C1(C)CCCCCC(=O)O.
What is the InChIKey of 6-[6-fluoro-2,3-dimethyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-3-yl]hexanoic acid?
The InChIKey is FHSGKXMZNPHKLQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27F4NO5S/c1-14-20(2,9-5-3-4-8-18(27)28)19-16(21(23,24)25)12-15(22)13-17(19)26(14)10-6-7-11-32(29,30)31/h12-13H,3-11H2,1-2H3,(H-,27,28,29,30,31)/p+1.
What are the key properties of 6-[6-fluoro-2,3-dimethyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-3-yl]hexanoic acid?
6-[6-fluoro-2,3-dimethyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-3-yl]hexanoic acid has a molecular weight of 482.52 g/mol, XLogP of 4.92, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-fluoro-2,3-dimethyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-3-yl]hexanoic acid is sourced from PubChem (CID 16718313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).