4-(3H-indol-1-ium-1-yl)butane-1-sulfonate

C12H15NO3S — CID 154463008

IUPAC4-(3H-indol-1-ium-1-yl)butane-1-sulfonate
SMILESO=S(=O)([O-])CCCC[N+]1=CCc2ccccc21
InChIInChI=1S/C12H15NO3S/c14-17(15,16)10-4-3-8-13-9-7-11-5-1-2-6-12(11)13/h1-2,5-6,9H,3-4,7-8,10H2
InChIKeyWBIHURLGJLTJIP-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.28
Rot. Bonds5

About 4-(3H-indol-1-ium-1-yl)butane-1-sulfonate

4-(3H-indol-1-ium-1-yl)butane-1-sulfonate (PubChem CID 154463008) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 4-(3H-indol-1-ium-1-yl)butane-1-sulfonate.

Molecular Properties

Compound Name4-(3H-indol-1-ium-1-yl)butane-1-sulfonate
PubChem CID154463008
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name4-(3H-indol-1-ium-1-yl)butane-1-sulfonate
SMILESO=S(=O)([O-])CCCC[N+]1=CCc2ccccc21
InChIInChI=1S/C12H15NO3S/c14-17(15,16)10-4-3-8-13-9-7-11-5-1-2-6-12(11)13/h1-2,5-6,9H,3-4,7-8,10H2
InChIKeyWBIHURLGJLTJIP-UHFFFAOYSA-N
XLogP1.28
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.28
H-Bond Donors ≤ 50
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 4-(3H-indol-1-ium-1-yl)butane-1-sulfonate?
The IUPAC name of 4-(3H-indol-1-ium-1-yl)butane-1-sulfonate (CID 154463008) is 4-(3H-indol-1-ium-1-yl)butane-1-sulfonate.
What is the SMILES notation for 4-(3H-indol-1-ium-1-yl)butane-1-sulfonate?
The canonical SMILES for 4-(3H-indol-1-ium-1-yl)butane-1-sulfonate is O=S(=O)([O-])CCCC[N+]1=CCc2ccccc21.
What is the InChIKey of 4-(3H-indol-1-ium-1-yl)butane-1-sulfonate?
The InChIKey is WBIHURLGJLTJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c14-17(15,16)10-4-3-8-13-9-7-11-5-1-2-6-12(11)13/h1-2,5-6,9H,3-4,7-8,10H2.
What are the key properties of 4-(3H-indol-1-ium-1-yl)butane-1-sulfonate?
4-(3H-indol-1-ium-1-yl)butane-1-sulfonate has a molecular weight of 253.32 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3H-indol-1-ium-1-yl)butane-1-sulfonate is sourced from PubChem (CID 154463008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).