4-[2,3-dimethyl-1-(4-sulfonatobutyl)-5-(trifluoromethylsulfanyl)indol-1-ium-3-yl]butane-1-sulfonate

C19H25F3NO6S3- — CID 87185957

IUPAC4-[2,3-dimethyl-1-(4-sulfonatobutyl)-5-(trifluoromethylsulfanyl)indol-1-ium-3-yl]butane-1-sulfonate
SMILESCC1=[N+](CCCCS(=O)(=O)[O-])c2ccc(SC(F)(F)F)cc2C1(C)CCCCS(=O)(=O)[O-]
InChIInChI=1S/C19H26F3NO6S3/c1-14-18(2,9-3-5-11-31(24,25)26)16-13-15(30-19(20,21)22)7-8-17(16)23(14)10-4-6-12-32(27,28)29/h7-8,13H,3-6,9-12H2,1-2H3,(H-,24,25,26,27,28,29)/p-1
InChIKeyRWCXPUIJYWCQFI-UHFFFAOYSA-M
MW516.61 g/mol
LogP3.72
Rot. Bonds11

About 4-[2,3-dimethyl-1-(4-sulfonatobutyl)-5-(trifluoromethylsulfanyl)indol-1-ium-3-yl]butane-1-sulfonate

4-[2,3-dimethyl-1-(4-sulfonatobutyl)-5-(trifluoromethylsulfanyl)indol-1-ium-3-yl]butane-1-sulfonate (PubChem CID 87185957) has the molecular formula C19H25F3NO6S3- and a molecular weight of 516.61 g/mol. Its IUPAC name is 4-[2,3-dimethyl-1-(4-sulfonatobutyl)-5-(trifluoromethylsulfanyl)indol-1-ium-3-yl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[2,3-dimethyl-1-(4-sulfonatobutyl)-5-(trifluoromethylsulfanyl)indol-1-ium-3-yl]butane-1-sulfonate
PubChem CID87185957
Molecular FormulaC19H25F3NO6S3-
Molecular Weight516.61 g/mol
Exact Mass516.08
IUPAC Name4-[2,3-dimethyl-1-(4-sulfonatobutyl)-5-(trifluoromethylsulfanyl)indol-1-ium-3-yl]butane-1-sulfonate
SMILESCC1=[N+](CCCCS(=O)(=O)[O-])c2ccc(SC(F)(F)F)cc2C1(C)CCCCS(=O)(=O)[O-]
InChIInChI=1S/C19H26F3NO6S3/c1-14-18(2,9-3-5-11-31(24,25)26)16-13-15(30-19(20,21)22)7-8-17(16)23(14)10-4-6-12-32(27,28)29/h7-8,13H,3-6,9-12H2,1-2H3,(H-,24,25,26,27,28,29)/p-1
InChIKeyRWCXPUIJYWCQFI-UHFFFAOYSA-M
XLogP3.72
TPSA117.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.61
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

4-(2,3,3,5-tetramethylindol-1-ium-1-yl)butane-1-sulfonate
CID 16637289
4-[2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid
CID 59422446
4-[3-(5-carboxypentyl)-2,3-dimethyl-4,6-bis(trifluoromethyl)indol-1-ium-1-yl]butane-1-sulfonate
CID 16718310
1-hexyl-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 90321855
3-(6-hydroxyhexyl)-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 87761646
3-(3-carboxypropyl)-2,3-dimethyl-5-sulfonato-1-(3-sulfopropyl)-3H-indolium sodium salt
CID 87497882
1-(2-methoxyethyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate
CID 172863311
3-(3,3-diethyl-2,5-dimethylindol-1-ium-1-yl)propane-1-sulfonate
CID 59866370
CID 87293189
CID 87293189
4-[4,6-difluoro-2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid
CID 59422450
3-[1-(2-methoxyethyl)-5-methoxysulfonyl-2,3-dimethylindol-1-ium-3-yl]propane-1-sulfonic acid
CID 123390640
sodium;sulfur trioxide;3-(2,3,3-trimethyl-5H-indol-1-ium-5-id-1-yl)propane-1-sulfonate
CID 158490347

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-dimethyl-1-(4-sulfonatobutyl)-5-(trifluoromethylsulfanyl)indol-1-ium-3-yl]butane-1-sulfonate?
The IUPAC name of 4-[2,3-dimethyl-1-(4-sulfonatobutyl)-5-(trifluoromethylsulfanyl)indol-1-ium-3-yl]butane-1-sulfonate (CID 87185957) is 4-[2,3-dimethyl-1-(4-sulfonatobutyl)-5-(trifluoromethylsulfanyl)indol-1-ium-3-yl]butane-1-sulfonate.
What is the SMILES notation for 4-[2,3-dimethyl-1-(4-sulfonatobutyl)-5-(trifluoromethylsulfanyl)indol-1-ium-3-yl]butane-1-sulfonate?
The canonical SMILES for 4-[2,3-dimethyl-1-(4-sulfonatobutyl)-5-(trifluoromethylsulfanyl)indol-1-ium-3-yl]butane-1-sulfonate is CC1=[N+](CCCCS(=O)(=O)[O-])c2ccc(SC(F)(F)F)cc2C1(C)CCCCS(=O)(=O)[O-].
What is the InChIKey of 4-[2,3-dimethyl-1-(4-sulfonatobutyl)-5-(trifluoromethylsulfanyl)indol-1-ium-3-yl]butane-1-sulfonate?
The InChIKey is RWCXPUIJYWCQFI-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H26F3NO6S3/c1-14-18(2,9-3-5-11-31(24,25)26)16-13-15(30-19(20,21)22)7-8-17(16)23(14)10-4-6-12-32(27,28)29/h7-8,13H,3-6,9-12H2,1-2H3,(H-,24,25,26,27,28,29)/p-1.
What are the key properties of 4-[2,3-dimethyl-1-(4-sulfonatobutyl)-5-(trifluoromethylsulfanyl)indol-1-ium-3-yl]butane-1-sulfonate?
4-[2,3-dimethyl-1-(4-sulfonatobutyl)-5-(trifluoromethylsulfanyl)indol-1-ium-3-yl]butane-1-sulfonate has a molecular weight of 516.61 g/mol, XLogP of 3.72, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-dimethyl-1-(4-sulfonatobutyl)-5-(trifluoromethylsulfanyl)indol-1-ium-3-yl]butane-1-sulfonate is sourced from PubChem (CID 87185957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).