[fluoro(pyren-1-yl)methyl] hydrogen sulfite

C17H11FO3S — CID 174847179

IUPAC[fluoro(pyren-1-yl)methyl] hydrogen sulfite
SMILESO=S(O)OC(F)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C17H11FO3S/c18-17(21-22(19)20)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17H,(H,19,20)
InChIKeyUGZFCVWNRUINAH-UHFFFAOYSA-N
MW314.34 g/mol
LogP4.71
Rot. Bonds3

About [fluoro(pyren-1-yl)methyl] hydrogen sulfite

[fluoro(pyren-1-yl)methyl] hydrogen sulfite (PubChem CID 174847179) has the molecular formula C17H11FO3S and a molecular weight of 314.34 g/mol. Its IUPAC name is [fluoro(pyren-1-yl)methyl] hydrogen sulfite.

Molecular Properties

Compound Name[fluoro(pyren-1-yl)methyl] hydrogen sulfite
PubChem CID174847179
Molecular FormulaC17H11FO3S
Molecular Weight314.34 g/mol
Exact Mass314.04
IUPAC Name[fluoro(pyren-1-yl)methyl] hydrogen sulfite
SMILESO=S(O)OC(F)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C17H11FO3S/c18-17(21-22(19)20)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17H,(H,19,20)
InChIKeyUGZFCVWNRUINAH-UHFFFAOYSA-N
XLogP4.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-3-amino-1,1,1-trifluoro-3-pyren-1-ylpropan-2-ol
CID 171266338
3-pyren-1-ylbutan-2-one
CID 129287617
(1R,2S)-1-amino-3,3-dimethyl-1-pyren-1-ylbutan-2-ol
CID 171266336
methyl(1-pyren-1-ylethyl)phosphane
CID 144875386
[fluoro(phenanthren-1-yl)methyl] sulfite
CID 174847982
(1S)-2,2,3,3,3-pentafluoro-1-pyren-1-ylpropan-1-amine;hydrochloride
CID 171312055
(1S,2R)-1-amino-1-pyren-1-ylbutan-2-ol;hydrochloride
CID 171271987
[hydroxy(naphthalen-1-yl)methyl] hydrogen sulfite
CID 174247973
2-fluoro-2-perylen-3-ylacetic acid
CID 170943260
(2-methoxy-2-oxo-1-pyren-1-ylethyl)phosphonic acid
CID 151335368
2-nitro-1-pyren-1-ylethanol
CID 50899215
1-[2,6-dimethyl-3,5-di(propan-2-yl)heptan-4-yl]pyrene
CID 102523746

Frequently Asked Questions

What is the IUPAC name of [fluoro(pyren-1-yl)methyl] hydrogen sulfite?
The IUPAC name of [fluoro(pyren-1-yl)methyl] hydrogen sulfite (CID 174847179) is [fluoro(pyren-1-yl)methyl] hydrogen sulfite.
What is the SMILES notation for [fluoro(pyren-1-yl)methyl] hydrogen sulfite?
The canonical SMILES for [fluoro(pyren-1-yl)methyl] hydrogen sulfite is O=S(O)OC(F)c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of [fluoro(pyren-1-yl)methyl] hydrogen sulfite?
The InChIKey is UGZFCVWNRUINAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FO3S/c18-17(21-22(19)20)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17H,(H,19,20).
What are the key properties of [fluoro(pyren-1-yl)methyl] hydrogen sulfite?
[fluoro(pyren-1-yl)methyl] hydrogen sulfite has a molecular weight of 314.34 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [fluoro(pyren-1-yl)methyl] hydrogen sulfite is sourced from PubChem (CID 174847179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).