(5-methylfuran-3-yl)methanesulfinate

C6H7O3S- — CID 174719046

IUPAC(5-methylfuran-3-yl)methanesulfinate
SMILESCc1cc(CS(=O)[O-])co1
InChIInChI=1S/C6H8O3S/c1-5-2-6(3-9-5)4-10(7)8/h2-3H,4H2,1H3,(H,7,8)/p-1
InChIKeyRIXGTVSHZXXFQI-UHFFFAOYSA-M
MW159.19 g/mol
LogP0.97
Rot. Bonds2

About (5-methylfuran-3-yl)methanesulfinate

(5-methylfuran-3-yl)methanesulfinate (PubChem CID 174719046) has the molecular formula C6H7O3S- and a molecular weight of 159.19 g/mol. Its IUPAC name is (5-methylfuran-3-yl)methanesulfinate.

Molecular Properties

Compound Name(5-methylfuran-3-yl)methanesulfinate
PubChem CID174719046
Molecular FormulaC6H7O3S-
Molecular Weight159.19 g/mol
Exact Mass159.01
IUPAC Name(5-methylfuran-3-yl)methanesulfinate
SMILESCc1cc(CS(=O)[O-])co1
InChIInChI=1S/C6H8O3S/c1-5-2-6(3-9-5)4-10(7)8/h2-3H,4H2,1H3,(H,7,8)/p-1
InChIKeyRIXGTVSHZXXFQI-UHFFFAOYSA-M
XLogP0.97
TPSA53.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-methylfuran-3-yl)methanesulfinate?
The IUPAC name of (5-methylfuran-3-yl)methanesulfinate (CID 174719046) is (5-methylfuran-3-yl)methanesulfinate.
What is the SMILES notation for (5-methylfuran-3-yl)methanesulfinate?
The canonical SMILES for (5-methylfuran-3-yl)methanesulfinate is Cc1cc(CS(=O)[O-])co1.
What is the InChIKey of (5-methylfuran-3-yl)methanesulfinate?
The InChIKey is RIXGTVSHZXXFQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8O3S/c1-5-2-6(3-9-5)4-10(7)8/h2-3H,4H2,1H3,(H,7,8)/p-1.
What are the key properties of (5-methylfuran-3-yl)methanesulfinate?
(5-methylfuran-3-yl)methanesulfinate has a molecular weight of 159.19 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylfuran-3-yl)methanesulfinate is sourced from PubChem (CID 174719046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).