[3-[(3-fluorophenyl)methyl]-1H-pyrrol-2-yl]methyl methanesulfonate

C13H14FNO3S — CID 23335136

IUPAC[3-[(3-fluorophenyl)methyl]-1H-pyrrol-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1[nH]ccc1Cc1cccc(F)c1
InChIInChI=1S/C13H14FNO3S/c1-19(16,17)18-9-13-11(5-6-15-13)7-10-3-2-4-12(14)8-10/h2-6,8,15H,7,9H2,1H3
InChIKeyMBXZSZQPHJXQLJ-UHFFFAOYSA-N
MW283.32 g/mol
LogP2.22
Rot. Bonds5

About [3-[(3-fluorophenyl)methyl]-1H-pyrrol-2-yl]methyl methanesulfonate

[3-[(3-fluorophenyl)methyl]-1H-pyrrol-2-yl]methyl methanesulfonate (PubChem CID 23335136) has the molecular formula C13H14FNO3S and a molecular weight of 283.32 g/mol. Its IUPAC name is [3-[(3-fluorophenyl)methyl]-1H-pyrrol-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[3-[(3-fluorophenyl)methyl]-1H-pyrrol-2-yl]methyl methanesulfonate
PubChem CID23335136
Molecular FormulaC13H14FNO3S
Molecular Weight283.32 g/mol
Exact Mass283.07
IUPAC Name[3-[(3-fluorophenyl)methyl]-1H-pyrrol-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1[nH]ccc1Cc1cccc(F)c1
InChIInChI=1S/C13H14FNO3S/c1-19(16,17)18-9-13-11(5-6-15-13)7-10-3-2-4-12(14)8-10/h2-6,8,15H,7,9H2,1H3
InChIKeyMBXZSZQPHJXQLJ-UHFFFAOYSA-N
XLogP2.22
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.22
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

(1R)-1-(3,4-difluorophenyl)-2,2,2-trifluoro-1-(1H-pyrrol-2-yl)ethanol
CID 134942002
5-(2-Fluorophenyl)-1H-pyrrole-3-methanol
CID 86232771
1,1,1-trifluoro-3-phenyl-2-(1H-pyrrol-2-yl)propan-2-ol
CID 155930037
(R)-1-Phenyl-1-(1H-pyrrole-2-yl)-2,2,2-trifluoroethanol
CID 102280270
(R)-1-(4-Methylphenyl)-1-(1H-pyrrole-2-yl)-2,2,2-trifluoroethanol
CID 102280272
(R)-1-(4-Ethylphenyl)-1-(1H-pyrrole-2-yl)-2,2,2-trifluoroethanol
CID 102280273
(1R)-2,2,2-trifluoro-1-(3-methylphenyl)-1-(1H-pyrrol-2-yl)ethanol
CID 162539789
(1R)-2,2,2-trifluoro-1-(3-fluorophenyl)-1-(1H-pyrrol-2-yl)ethanol
CID 162539790
4-(5-Fluoroindol-3-yl)butyl methanesulfonate
CID 11108889
3-(5-fluoro-1H-indol-3-yl)propyl methanesulfonate
CID 11254257
3-(6-fluoro-1H-indol-3-yl)propyl methanesulfonate
CID 11630416
4-(4-Fluorophenyl)-2-(3-mesyloxypropyl)-3-(4-pyridyl)pyrrole
CID 18537513

Frequently Asked Questions

What is the IUPAC name of [3-[(3-fluorophenyl)methyl]-1H-pyrrol-2-yl]methyl methanesulfonate?
The IUPAC name of [3-[(3-fluorophenyl)methyl]-1H-pyrrol-2-yl]methyl methanesulfonate (CID 23335136) is [3-[(3-fluorophenyl)methyl]-1H-pyrrol-2-yl]methyl methanesulfonate.
What is the SMILES notation for [3-[(3-fluorophenyl)methyl]-1H-pyrrol-2-yl]methyl methanesulfonate?
The canonical SMILES for [3-[(3-fluorophenyl)methyl]-1H-pyrrol-2-yl]methyl methanesulfonate is CS(=O)(=O)OCc1[nH]ccc1Cc1cccc(F)c1.
What is the InChIKey of [3-[(3-fluorophenyl)methyl]-1H-pyrrol-2-yl]methyl methanesulfonate?
The InChIKey is MBXZSZQPHJXQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3S/c1-19(16,17)18-9-13-11(5-6-15-13)7-10-3-2-4-12(14)8-10/h2-6,8,15H,7,9H2,1H3.
What are the key properties of [3-[(3-fluorophenyl)methyl]-1H-pyrrol-2-yl]methyl methanesulfonate?
[3-[(3-fluorophenyl)methyl]-1H-pyrrol-2-yl]methyl methanesulfonate has a molecular weight of 283.32 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-fluorophenyl)methyl]-1H-pyrrol-2-yl]methyl methanesulfonate is sourced from PubChem (CID 23335136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).