1-(1H-indol-4-yl)ethanesulfonic acid

C10H11NO3S — CID 21290543

IUPAC1-(1H-indol-4-yl)ethanesulfonic acid
SMILESCC(c1cccc2[nH]ccc12)S(=O)(=O)O
InChIInChI=1S/C10H11NO3S/c1-7(15(12,13)14)8-3-2-4-10-9(8)5-6-11-10/h2-7,11H,1H3,(H,12,13,14)
InChIKeyNNMGCXNOYVFREX-UHFFFAOYSA-N
MW225.27 g/mol
LogP2.12
Rot. Bonds2

About 1-(1H-indol-4-yl)ethanesulfonic acid

1-(1H-indol-4-yl)ethanesulfonic acid (PubChem CID 21290543) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is 1-(1H-indol-4-yl)ethanesulfonic acid.

Molecular Properties

Compound Name1-(1H-indol-4-yl)ethanesulfonic acid
PubChem CID21290543
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Name1-(1H-indol-4-yl)ethanesulfonic acid
SMILESCC(c1cccc2[nH]ccc12)S(=O)(=O)O
InChIInChI=1S/C10H11NO3S/c1-7(15(12,13)14)8-3-2-4-10-9(8)5-6-11-10/h2-7,11H,1H3,(H,12,13,14)
InChIKeyNNMGCXNOYVFREX-UHFFFAOYSA-N
XLogP2.12
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(1S,2S)-1-amino-1-(1H-indol-4-yl)propan-2-ol
CID 55273031
(1R,2S)-2-amino-1-(1H-indol-4-yl)propan-1-ol
CID 94841904
1-amino-1-(1H-indol-4-yl)propan-2-one
CID 55270275
4-butan-2-yl-1H-indole;ethane
CID 143835108
1-(1H-indol-4-yl)-2,4-dimethylpentan-1-ol
CID 114200544
2-amino-1-(1H-indol-4-yl)ethanol
CID 13186941
2-amino-2-(1H-indol-4-yl)ethanol
CID 55282534
2-ethyl-1-(1H-indol-4-yl)butan-1-ol
CID 115351832
1H-indol-4-ol
CID 102220556
1-(1H-indol-4-yl)-3-phenylbutan-1-ol
CID 115351872
(3,5-dimethylphenyl)-(1H-indol-4-yl)methanol
CID 115351861
(4R)-4-amino-4-(1H-indol-4-yl)butan-1-ol
CID 171205537

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-4-yl)ethanesulfonic acid?
The IUPAC name of 1-(1H-indol-4-yl)ethanesulfonic acid (CID 21290543) is 1-(1H-indol-4-yl)ethanesulfonic acid.
What is the SMILES notation for 1-(1H-indol-4-yl)ethanesulfonic acid?
The canonical SMILES for 1-(1H-indol-4-yl)ethanesulfonic acid is CC(c1cccc2[nH]ccc12)S(=O)(=O)O.
What is the InChIKey of 1-(1H-indol-4-yl)ethanesulfonic acid?
The InChIKey is NNMGCXNOYVFREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S/c1-7(15(12,13)14)8-3-2-4-10-9(8)5-6-11-10/h2-7,11H,1H3,(H,12,13,14).
What are the key properties of 1-(1H-indol-4-yl)ethanesulfonic acid?
1-(1H-indol-4-yl)ethanesulfonic acid has a molecular weight of 225.27 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-4-yl)ethanesulfonic acid is sourced from PubChem (CID 21290543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).