(6-fluoro-8-pyrrol-1-yl-3,4-dihydro-2H-chromen-2-yl)methanol;methanesulfonic acid

C15H18FNO5S — CID 174304630

IUPAC(6-fluoro-8-pyrrol-1-yl-3,4-dihydro-2H-chromen-2-yl)methanol;methanesulfonic acid
SMILESCS(=O)(=O)O.OCC1CCc2cc(F)cc(-n3cccc3)c2O1
InChIInChI=1S/C14H14FNO2.CH4O3S/c15-11-7-10-3-4-12(9-17)18-14(10)13(8-11)16-5-1-2-6-16;1-5(2,3)4/h1-2,5-8,12,17H,3-4,9H2;1H3,(H,2,3,4)
InChIKeyKTZDPYCJBWBKIP-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.81
Rot. Bonds2

About (6-fluoro-8-pyrrol-1-yl-3,4-dihydro-2H-chromen-2-yl)methanol;methanesulfonic acid

(6-fluoro-8-pyrrol-1-yl-3,4-dihydro-2H-chromen-2-yl)methanol;methanesulfonic acid (PubChem CID 174304630) has the molecular formula C15H18FNO5S and a molecular weight of 343.38 g/mol. Its IUPAC name is (6-fluoro-8-pyrrol-1-yl-3,4-dihydro-2H-chromen-2-yl)methanol;methanesulfonic acid.

Molecular Properties

Compound Name(6-fluoro-8-pyrrol-1-yl-3,4-dihydro-2H-chromen-2-yl)methanol;methanesulfonic acid
PubChem CID174304630
Molecular FormulaC15H18FNO5S
Molecular Weight343.38 g/mol
Exact Mass343.09
IUPAC Name(6-fluoro-8-pyrrol-1-yl-3,4-dihydro-2H-chromen-2-yl)methanol;methanesulfonic acid
SMILESCS(=O)(=O)O.OCC1CCc2cc(F)cc(-n3cccc3)c2O1
InChIInChI=1S/C14H14FNO2.CH4O3S/c15-11-7-10-3-4-12(9-17)18-14(10)13(8-11)16-5-1-2-6-16;1-5(2,3)4/h1-2,5-8,12,17H,3-4,9H2;1H3,(H,2,3,4)
InChIKeyKTZDPYCJBWBKIP-UHFFFAOYSA-N
XLogP1.81
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-fluoro-8-pyrrol-1-yl-3,4-dihydro-2H-chromen-2-yl)methanol;methanesulfonic acid?
The IUPAC name of (6-fluoro-8-pyrrol-1-yl-3,4-dihydro-2H-chromen-2-yl)methanol;methanesulfonic acid (CID 174304630) is (6-fluoro-8-pyrrol-1-yl-3,4-dihydro-2H-chromen-2-yl)methanol;methanesulfonic acid.
What is the SMILES notation for (6-fluoro-8-pyrrol-1-yl-3,4-dihydro-2H-chromen-2-yl)methanol;methanesulfonic acid?
The canonical SMILES for (6-fluoro-8-pyrrol-1-yl-3,4-dihydro-2H-chromen-2-yl)methanol;methanesulfonic acid is CS(=O)(=O)O.OCC1CCc2cc(F)cc(-n3cccc3)c2O1.
What is the InChIKey of (6-fluoro-8-pyrrol-1-yl-3,4-dihydro-2H-chromen-2-yl)methanol;methanesulfonic acid?
The InChIKey is KTZDPYCJBWBKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2.CH4O3S/c15-11-7-10-3-4-12(9-17)18-14(10)13(8-11)16-5-1-2-6-16;1-5(2,3)4/h1-2,5-8,12,17H,3-4,9H2;1H3,(H,2,3,4).
What are the key properties of (6-fluoro-8-pyrrol-1-yl-3,4-dihydro-2H-chromen-2-yl)methanol;methanesulfonic acid?
(6-fluoro-8-pyrrol-1-yl-3,4-dihydro-2H-chromen-2-yl)methanol;methanesulfonic acid has a molecular weight of 343.38 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-8-pyrrol-1-yl-3,4-dihydro-2H-chromen-2-yl)methanol;methanesulfonic acid is sourced from PubChem (CID 174304630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).