(3-ethyl-5-fluorophenyl)methanesulfinate

C9H10FO2S- — CID 174542118

IUPAC(3-ethyl-5-fluorophenyl)methanesulfinate
SMILESCCc1cc(F)cc(CS(=O)[O-])c1
InChIInChI=1S/C9H11FO2S/c1-2-7-3-8(6-13(11)12)5-9(10)4-7/h3-5H,2,6H2,1H3,(H,11,12)/p-1
InChIKeyLARQHYPEKKPWAW-UHFFFAOYSA-M
MW201.24 g/mol
LogP1.77
Rot. Bonds3

About (3-ethyl-5-fluorophenyl)methanesulfinate

(3-ethyl-5-fluorophenyl)methanesulfinate (PubChem CID 174542118) has the molecular formula C9H10FO2S- and a molecular weight of 201.24 g/mol. Its IUPAC name is (3-ethyl-5-fluorophenyl)methanesulfinate.

Molecular Properties

Compound Name(3-ethyl-5-fluorophenyl)methanesulfinate
PubChem CID174542118
Molecular FormulaC9H10FO2S-
Molecular Weight201.24 g/mol
Exact Mass201.04
IUPAC Name(3-ethyl-5-fluorophenyl)methanesulfinate
SMILESCCc1cc(F)cc(CS(=O)[O-])c1
InChIInChI=1S/C9H11FO2S/c1-2-7-3-8(6-13(11)12)5-9(10)4-7/h3-5H,2,6H2,1H3,(H,11,12)/p-1
InChIKeyLARQHYPEKKPWAW-UHFFFAOYSA-M
XLogP1.77
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.24
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3-ethyl-5-fluorophenyl)methanesulfinate?
The IUPAC name of (3-ethyl-5-fluorophenyl)methanesulfinate (CID 174542118) is (3-ethyl-5-fluorophenyl)methanesulfinate.
What is the SMILES notation for (3-ethyl-5-fluorophenyl)methanesulfinate?
The canonical SMILES for (3-ethyl-5-fluorophenyl)methanesulfinate is CCc1cc(F)cc(CS(=O)[O-])c1.
What is the InChIKey of (3-ethyl-5-fluorophenyl)methanesulfinate?
The InChIKey is LARQHYPEKKPWAW-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11FO2S/c1-2-7-3-8(6-13(11)12)5-9(10)4-7/h3-5H,2,6H2,1H3,(H,11,12)/p-1.
What are the key properties of (3-ethyl-5-fluorophenyl)methanesulfinate?
(3-ethyl-5-fluorophenyl)methanesulfinate has a molecular weight of 201.24 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-5-fluorophenyl)methanesulfinate is sourced from PubChem (CID 174542118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).