phenanthrene-1-sulfinate

C14H9O2S- — CID 57162445

IUPACphenanthrene-1-sulfinate
SMILESO=S([O-])c1cccc2c1ccc1ccccc12
InChIInChI=1S/C14H10O2S/c15-17(16)14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9H,(H,15,16)/p-1
InChIKeyREGOXHOIBXDVKR-UHFFFAOYSA-M
MW241.29 g/mol
LogP3.23
Rot. Bonds1

About phenanthrene-1-sulfinate

phenanthrene-1-sulfinate (PubChem CID 57162445) has the molecular formula C14H9O2S- and a molecular weight of 241.29 g/mol. Its IUPAC name is phenanthrene-1-sulfinate.

Molecular Properties

Compound Namephenanthrene-1-sulfinate
PubChem CID57162445
Molecular FormulaC14H9O2S-
Molecular Weight241.29 g/mol
Exact Mass241.03
IUPAC Namephenanthrene-1-sulfinate
SMILESO=S([O-])c1cccc2c1ccc1ccccc12
InChIInChI=1S/C14H10O2S/c15-17(16)14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9H,(H,15,16)/p-1
InChIKeyREGOXHOIBXDVKR-UHFFFAOYSA-M
XLogP3.23
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 53.23
H-Bond Donors ≤ 50
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

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
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
chrysene;iron
CID 157379031
1-sulfonaphthalene-2-sulfinate
CID 57156667
ethene;picene
CID 175286520
naphtho[1,2-b]phenanthrene
CID 5889
[fluoro(phenanthren-1-yl)methyl] sulfite
CID 174847982
CID 172685149
CID 172685149
3-(6-phenanthren-3-ylphenanthren-2-yl)chrysene
CID 123221048
lithium phenanthren-1-olate
CID 23684870
3-(7-phenanthren-2-ylphenanthren-2-yl)chrysene
CID 123286443

Frequently Asked Questions

What is the IUPAC name of phenanthrene-1-sulfinate?
The IUPAC name of phenanthrene-1-sulfinate (CID 57162445) is phenanthrene-1-sulfinate.
What is the SMILES notation for phenanthrene-1-sulfinate?
The canonical SMILES for phenanthrene-1-sulfinate is O=S([O-])c1cccc2c1ccc1ccccc12.
What is the InChIKey of phenanthrene-1-sulfinate?
The InChIKey is REGOXHOIBXDVKR-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H10O2S/c15-17(16)14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9H,(H,15,16)/p-1.
What are the key properties of phenanthrene-1-sulfinate?
phenanthrene-1-sulfinate has a molecular weight of 241.29 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenanthrene-1-sulfinate is sourced from PubChem (CID 57162445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).