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

C9H8FNO3S — CID 139901256

IUPACmethyl 4-fluoro-1H-indole-5-sulfonate
SMILESCOS(=O)(=O)c1ccc2[nH]ccc2c1F
InChIInChI=1S/C9H8FNO3S/c1-14-15(12,13)8-3-2-7-6(9(8)10)4-5-11-7/h2-5,11H,1H3
InChIKeyYDFAEAKYKWMADN-UHFFFAOYSA-N
MW229.23 g/mol
LogP1.64
Rot. Bonds2

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

methyl 4-fluoro-1H-indole-5-sulfonate (PubChem CID 139901256) has the molecular formula C9H8FNO3S and a molecular weight of 229.23 g/mol. Its IUPAC name is methyl 4-fluoro-1H-indole-5-sulfonate.

Molecular Properties

Compound Namemethyl 4-fluoro-1H-indole-5-sulfonate
PubChem CID139901256
Molecular FormulaC9H8FNO3S
Molecular Weight229.23 g/mol
Exact Mass229.02
IUPAC Namemethyl 4-fluoro-1H-indole-5-sulfonate
SMILESCOS(=O)(=O)c1ccc2[nH]ccc2c1F
InChIInChI=1S/C9H8FNO3S/c1-14-15(12,13)8-3-2-7-6(9(8)10)4-5-11-7/h2-5,11H,1H3
InChIKeyYDFAEAKYKWMADN-UHFFFAOYSA-N
XLogP1.64
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-cyano-1H-indole-5-sulfonate
CID 139901271
methyl 5-formyl-1H-indole-4-sulfonate
CID 139901246
(4-fluoro-1H-indol-5-yl) N-methylcarbamate
CID 175335995
4-fluoro-1H-indol-5-amine;hydrochloride
CID 138393680
methyl 4-fluoro-2-methylbenzenesulfonate
CID 117037987
methyl 6-fluoro-1H-indole-4-carboxylate
CID 46835634
5-fluoro-4-methyl-1H-indole
CID 19848907
methyl 2-chloro-4-fluorobenzenesulfonate
CID 89056291
2,4-difluoro-3-methoxybenzenesulfonyl chloride
CID 84703410
ethane;5-fluoro-4-methyl-1H-indole
CID 142062842
2-(5-methylsulfonyl-1H-indol-4-yl)acetic acid
CID 76846724

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-1H-indole-5-sulfonate?
The IUPAC name of methyl 4-fluoro-1H-indole-5-sulfonate (CID 139901256) is methyl 4-fluoro-1H-indole-5-sulfonate.
What is the SMILES notation for methyl 4-fluoro-1H-indole-5-sulfonate?
The canonical SMILES for methyl 4-fluoro-1H-indole-5-sulfonate is COS(=O)(=O)c1ccc2[nH]ccc2c1F.
What is the InChIKey of methyl 4-fluoro-1H-indole-5-sulfonate?
The InChIKey is YDFAEAKYKWMADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO3S/c1-14-15(12,13)8-3-2-7-6(9(8)10)4-5-11-7/h2-5,11H,1H3.
What are the key properties of methyl 4-fluoro-1H-indole-5-sulfonate?
methyl 4-fluoro-1H-indole-5-sulfonate has a molecular weight of 229.23 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-1H-indole-5-sulfonate is sourced from PubChem (CID 139901256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).