4-[3-(5-carboxypentyl)-6-fluoro-2,3-dimethyl-4-(trifluoromethyl)indol-1-ium-1-yl]butane-1-sulfonate

C21H27F4NO5S — CID 16718312

IUPAC4-[3-(5-carboxypentyl)-6-fluoro-2,3-dimethyl-4-(trifluoromethyl)indol-1-ium-1-yl]butane-1-sulfonate
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)
InChIKeyFHSGKXMZNPHKLQ-UHFFFAOYSA-N
MW481.51 g/mol
LogP4.58
Rot. Bonds11

About 4-[3-(5-carboxypentyl)-6-fluoro-2,3-dimethyl-4-(trifluoromethyl)indol-1-ium-1-yl]butane-1-sulfonate

4-[3-(5-carboxypentyl)-6-fluoro-2,3-dimethyl-4-(trifluoromethyl)indol-1-ium-1-yl]butane-1-sulfonate (PubChem CID 16718312) has the molecular formula C21H27F4NO5S and a molecular weight of 481.51 g/mol. Its IUPAC name is 4-[3-(5-carboxypentyl)-6-fluoro-2,3-dimethyl-4-(trifluoromethyl)indol-1-ium-1-yl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[3-(5-carboxypentyl)-6-fluoro-2,3-dimethyl-4-(trifluoromethyl)indol-1-ium-1-yl]butane-1-sulfonate
PubChem CID16718312
Molecular FormulaC21H27F4NO5S
Molecular Weight481.51 g/mol
Exact Mass481.15
IUPAC Name4-[3-(5-carboxypentyl)-6-fluoro-2,3-dimethyl-4-(trifluoromethyl)indol-1-ium-1-yl]butane-1-sulfonate
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)
InChIKeyFHSGKXMZNPHKLQ-UHFFFAOYSA-N
XLogP4.58
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[3-(5-carboxypentyl)-6-fluoro-2,3-dimethyl-4-(trifluoromethyl)indol-1-ium-1-yl]butane-1-sulfonate?
The IUPAC name of 4-[3-(5-carboxypentyl)-6-fluoro-2,3-dimethyl-4-(trifluoromethyl)indol-1-ium-1-yl]butane-1-sulfonate (CID 16718312) is 4-[3-(5-carboxypentyl)-6-fluoro-2,3-dimethyl-4-(trifluoromethyl)indol-1-ium-1-yl]butane-1-sulfonate.
What is the SMILES notation for 4-[3-(5-carboxypentyl)-6-fluoro-2,3-dimethyl-4-(trifluoromethyl)indol-1-ium-1-yl]butane-1-sulfonate?
The canonical SMILES for 4-[3-(5-carboxypentyl)-6-fluoro-2,3-dimethyl-4-(trifluoromethyl)indol-1-ium-1-yl]butane-1-sulfonate is CC1=[N+](CCCCS(=O)(=O)[O-])c2cc(F)cc(C(F)(F)F)c2C1(C)CCCCCC(=O)O.
What is the InChIKey of 4-[3-(5-carboxypentyl)-6-fluoro-2,3-dimethyl-4-(trifluoromethyl)indol-1-ium-1-yl]butane-1-sulfonate?
The InChIKey is FHSGKXMZNPHKLQ-UHFFFAOYSA-N. 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).
What are the key properties of 4-[3-(5-carboxypentyl)-6-fluoro-2,3-dimethyl-4-(trifluoromethyl)indol-1-ium-1-yl]butane-1-sulfonate?
4-[3-(5-carboxypentyl)-6-fluoro-2,3-dimethyl-4-(trifluoromethyl)indol-1-ium-1-yl]butane-1-sulfonate has a molecular weight of 481.51 g/mol, XLogP of 4.58, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-carboxypentyl)-6-fluoro-2,3-dimethyl-4-(trifluoromethyl)indol-1-ium-1-yl]butane-1-sulfonate is sourced from PubChem (CID 16718312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).