3-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)propane-1-sulfonate

C14H19NO6S2 — CID 131699282

IUPAC3-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)propane-1-sulfonate
SMILESCC1=[N+](CCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)O)cc2C1(C)C
InChIInChI=1S/C14H19NO6S2/c1-10-14(2,3)12-9-11(23(19,20)21)5-6-13(12)15(10)7-4-8-22(16,17)18/h5-6,9H,4,7-8H2,1-3H3,(H-,16,17,18,19,20,21)
InChIKeyIJNKOCJUWUUMCV-UHFFFAOYSA-N
MW361.44 g/mol
LogP1.26
Rot. Bonds5

About 3-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)propane-1-sulfonate

3-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)propane-1-sulfonate (PubChem CID 131699282) has the molecular formula C14H19NO6S2 and a molecular weight of 361.44 g/mol. Its IUPAC name is 3-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)propane-1-sulfonate.

Molecular Properties

Compound Name3-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)propane-1-sulfonate
PubChem CID131699282
Molecular FormulaC14H19NO6S2
Molecular Weight361.44 g/mol
Exact Mass361.07
IUPAC Name3-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)propane-1-sulfonate
SMILESCC1=[N+](CCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)O)cc2C1(C)C
InChIInChI=1S/C14H19NO6S2/c1-10-14(2,3)12-9-11(23(19,20)21)5-6-13(12)15(10)7-4-8-22(16,17)18/h5-6,9H,4,7-8H2,1-3H3,(H-,16,17,18,19,20,21)
InChIKeyIJNKOCJUWUUMCV-UHFFFAOYSA-N
XLogP1.26
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 3-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)propane-1-sulfonate?
The IUPAC name of 3-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)propane-1-sulfonate (CID 131699282) is 3-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)propane-1-sulfonate.
What is the SMILES notation for 3-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)propane-1-sulfonate?
The canonical SMILES for 3-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)propane-1-sulfonate is CC1=[N+](CCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)O)cc2C1(C)C.
What is the InChIKey of 3-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)propane-1-sulfonate?
The InChIKey is IJNKOCJUWUUMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6S2/c1-10-14(2,3)12-9-11(23(19,20)21)5-6-13(12)15(10)7-4-8-22(16,17)18/h5-6,9H,4,7-8H2,1-3H3,(H-,16,17,18,19,20,21).
What are the key properties of 3-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)propane-1-sulfonate?
3-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)propane-1-sulfonate has a molecular weight of 361.44 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)propane-1-sulfonate is sourced from PubChem (CID 131699282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).