phenanthridin-6-ylmethanesulfinate

C14H10NO2S- — CID 174989846

IUPACphenanthridin-6-ylmethanesulfinate
SMILESO=S([O-])Cc1nc2ccccc2c2ccccc12
InChIInChI=1S/C14H11NO2S/c16-18(17)9-14-12-7-2-1-5-10(12)11-6-3-4-8-13(11)15-14/h1-8H,9H2,(H,16,17)/p-1
InChIKeyFCOGYJPRHLHXHE-UHFFFAOYSA-M
MW256.31 g/mol
LogP2.77
Rot. Bonds2

About phenanthridin-6-ylmethanesulfinate

phenanthridin-6-ylmethanesulfinate (PubChem CID 174989846) has the molecular formula C14H10NO2S- and a molecular weight of 256.31 g/mol. Its IUPAC name is phenanthridin-6-ylmethanesulfinate.

Molecular Properties

Compound Namephenanthridin-6-ylmethanesulfinate
PubChem CID174989846
Molecular FormulaC14H10NO2S-
Molecular Weight256.31 g/mol
Exact Mass256.04
IUPAC Namephenanthridin-6-ylmethanesulfinate
SMILESO=S([O-])Cc1nc2ccccc2c2ccccc12
InChIInChI=1S/C14H11NO2S/c16-18(17)9-14-12-7-2-1-5-10(12)11-6-3-4-8-13(11)15-14/h1-8H,9H2,(H,16,17)/p-1
InChIKeyFCOGYJPRHLHXHE-UHFFFAOYSA-M
XLogP2.77
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.77
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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Frequently Asked Questions

What is the IUPAC name of phenanthridin-6-ylmethanesulfinate?
The IUPAC name of phenanthridin-6-ylmethanesulfinate (CID 174989846) is phenanthridin-6-ylmethanesulfinate.
What is the SMILES notation for phenanthridin-6-ylmethanesulfinate?
The canonical SMILES for phenanthridin-6-ylmethanesulfinate is O=S([O-])Cc1nc2ccccc2c2ccccc12.
What is the InChIKey of phenanthridin-6-ylmethanesulfinate?
The InChIKey is FCOGYJPRHLHXHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H11NO2S/c16-18(17)9-14-12-7-2-1-5-10(12)11-6-3-4-8-13(11)15-14/h1-8H,9H2,(H,16,17)/p-1.
What are the key properties of phenanthridin-6-ylmethanesulfinate?
phenanthridin-6-ylmethanesulfinate has a molecular weight of 256.31 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenanthridin-6-ylmethanesulfinate is sourced from PubChem (CID 174989846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).