[fluoro(phenanthren-1-yl)methyl] sulfite

C15H10FO3S- — CID 174847982

IUPAC[fluoro(phenanthren-1-yl)methyl] sulfite
SMILESO=S([O-])OC(F)c1cccc2c1ccc1ccccc12
InChIInChI=1S/C15H11FO3S/c16-15(19-20(17)18)14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9,15H,(H,17,18)/p-1
InChIKeyVHBCRUOEFRDMFG-UHFFFAOYSA-M
MW289.31 g/mol
LogP3.77
Rot. Bonds3

About [fluoro(phenanthren-1-yl)methyl] sulfite

[fluoro(phenanthren-1-yl)methyl] sulfite (PubChem CID 174847982) has the molecular formula C15H10FO3S- and a molecular weight of 289.31 g/mol. Its IUPAC name is [fluoro(phenanthren-1-yl)methyl] sulfite.

Molecular Properties

Compound Name[fluoro(phenanthren-1-yl)methyl] sulfite
PubChem CID174847982
Molecular FormulaC15H10FO3S-
Molecular Weight289.31 g/mol
Exact Mass289.03
IUPAC Name[fluoro(phenanthren-1-yl)methyl] sulfite
SMILESO=S([O-])OC(F)c1cccc2c1ccc1ccccc12
InChIInChI=1S/C15H11FO3S/c16-15(19-20(17)18)14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9,15H,(H,17,18)/p-1
InChIKeyVHBCRUOEFRDMFG-UHFFFAOYSA-M
XLogP3.77
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

phenanthrene-1-sulfinate
CID 57162445
1-propan-2-ylphenanthrene
CID 12628671
[fluoro(pyren-1-yl)methyl] hydrogen sulfite
CID 174847179
chrysene;iron
CID 157379031
heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 6431039
octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
CID 173096286
[hydroxy(naphthalen-1-yl)methyl] hydrogen sulfite
CID 174247973
naphthalen-1-yl(phenyl)methanesulfinate
CID 68567168
ethene;picene
CID 175286520
magnesium;hydride;naphthalen-1-yl sulfite
CID 174653300
heptacyclo[16.12.0.02,15.04,13.05,10.019,28.022,27]triaconta-1(18),2(15),3,5,7,9,11,13,16,19(28),20,22,24,26,29-pentadecaene
CID 21088016
(2-ethenylnaphthalen-1-yl) sulfite
CID 57249256

Frequently Asked Questions

What is the IUPAC name of [fluoro(phenanthren-1-yl)methyl] sulfite?
The IUPAC name of [fluoro(phenanthren-1-yl)methyl] sulfite (CID 174847982) is [fluoro(phenanthren-1-yl)methyl] sulfite.
What is the SMILES notation for [fluoro(phenanthren-1-yl)methyl] sulfite?
The canonical SMILES for [fluoro(phenanthren-1-yl)methyl] sulfite is O=S([O-])OC(F)c1cccc2c1ccc1ccccc12.
What is the InChIKey of [fluoro(phenanthren-1-yl)methyl] sulfite?
The InChIKey is VHBCRUOEFRDMFG-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H11FO3S/c16-15(19-20(17)18)14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9,15H,(H,17,18)/p-1.
What are the key properties of [fluoro(phenanthren-1-yl)methyl] sulfite?
[fluoro(phenanthren-1-yl)methyl] sulfite has a molecular weight of 289.31 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [fluoro(phenanthren-1-yl)methyl] sulfite is sourced from PubChem (CID 174847982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).