methyl 5-formyl-1H-indole-4-sulfonate

C10H9NO4S — CID 139901246

IUPACmethyl 5-formyl-1H-indole-4-sulfonate
SMILESCOS(=O)(=O)c1c(C=O)ccc2[nH]ccc12
InChIInChI=1S/C10H9NO4S/c1-15-16(13,14)10-7(6-12)2-3-9-8(10)4-5-11-9/h2-6,11H,1H3
InChIKeyGXXHMKBHNLNICD-UHFFFAOYSA-N
MW239.25 g/mol
LogP1.32
Rot. Bonds3

About methyl 5-formyl-1H-indole-4-sulfonate

methyl 5-formyl-1H-indole-4-sulfonate (PubChem CID 139901246) has the molecular formula C10H9NO4S and a molecular weight of 239.25 g/mol. Its IUPAC name is methyl 5-formyl-1H-indole-4-sulfonate.

Molecular Properties

Compound Namemethyl 5-formyl-1H-indole-4-sulfonate
PubChem CID139901246
Molecular FormulaC10H9NO4S
Molecular Weight239.25 g/mol
Exact Mass239.03
IUPAC Namemethyl 5-formyl-1H-indole-4-sulfonate
SMILESCOS(=O)(=O)c1c(C=O)ccc2[nH]ccc12
InChIInChI=1S/C10H9NO4S/c1-15-16(13,14)10-7(6-12)2-3-9-8(10)4-5-11-9/h2-6,11H,1H3
InChIKeyGXXHMKBHNLNICD-UHFFFAOYSA-N
XLogP1.32
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-formyl-1H-indole-5-sulfonate
CID 139901266
methyl 4-fluoro-1H-indole-5-sulfonate
CID 139901256
methyl 4-cyano-1H-indole-5-sulfonate
CID 139901271
2,4-dimethoxybenzene-1,3-dicarbaldehyde
CID 11615337
4-bromo-2-methoxybenzene-1,3-dicarbaldehyde
CID 171003528
3-(5-methoxy-1H-indol-4-yl)propanal
CID 117291568
6-amino-1H-indole-4-carbaldehyde
CID 88910785
3-(5-methoxy-1H-indol-4-yl)butanal
CID 117309270
2-(difluoromethoxy)-3-methoxyterephthalaldehyde
CID 171027843
1,6-dihydropyrrolo[2,3-e]indole-2-carbaldehyde
CID 13383639
7-methoxy-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene-2-carbaldehyde;sulfuryl difluoride
CID 174993265
methyl 5-bromo-1H-indole-4-carboxylate
CID 71045794

Frequently Asked Questions

What is the IUPAC name of methyl 5-formyl-1H-indole-4-sulfonate?
The IUPAC name of methyl 5-formyl-1H-indole-4-sulfonate (CID 139901246) is methyl 5-formyl-1H-indole-4-sulfonate.
What is the SMILES notation for methyl 5-formyl-1H-indole-4-sulfonate?
The canonical SMILES for methyl 5-formyl-1H-indole-4-sulfonate is COS(=O)(=O)c1c(C=O)ccc2[nH]ccc12.
What is the InChIKey of methyl 5-formyl-1H-indole-4-sulfonate?
The InChIKey is GXXHMKBHNLNICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4S/c1-15-16(13,14)10-7(6-12)2-3-9-8(10)4-5-11-9/h2-6,11H,1H3.
What are the key properties of methyl 5-formyl-1H-indole-4-sulfonate?
methyl 5-formyl-1H-indole-4-sulfonate has a molecular weight of 239.25 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-formyl-1H-indole-4-sulfonate is sourced from PubChem (CID 139901246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).