(4-fluoro-3-formylphenyl)methanesulfinic acid

C8H7FO3S — CID 174259263

IUPAC(4-fluoro-3-formylphenyl)methanesulfinic acid
SMILESO=Cc1cc(CS(=O)O)ccc1F
InChIInChI=1S/C8H7FO3S/c9-8-2-1-6(5-13(11)12)3-7(8)4-10/h1-4H,5H2,(H,11,12)
InChIKeyNRRGXLYSEZIWFO-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.36
Rot. Bonds3

About (4-fluoro-3-formylphenyl)methanesulfinic acid

(4-fluoro-3-formylphenyl)methanesulfinic acid (PubChem CID 174259263) has the molecular formula C8H7FO3S and a molecular weight of 202.21 g/mol. Its IUPAC name is (4-fluoro-3-formylphenyl)methanesulfinic acid.

Molecular Properties

Compound Name(4-fluoro-3-formylphenyl)methanesulfinic acid
PubChem CID174259263
Molecular FormulaC8H7FO3S
Molecular Weight202.21 g/mol
Exact Mass202.01
IUPAC Name(4-fluoro-3-formylphenyl)methanesulfinic acid
SMILESO=Cc1cc(CS(=O)O)ccc1F
InChIInChI=1S/C8H7FO3S/c9-8-2-1-6(5-13(11)12)3-7(8)4-10/h1-4H,5H2,(H,11,12)
InChIKeyNRRGXLYSEZIWFO-UHFFFAOYSA-N
XLogP1.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-4-fluorophenyl)methanesulfinic acid
CID 165449429
2-fluoro-5-(sulfanylmethyl)benzaldehyde
CID 118424921
(4-borono-3-fluorophenyl)methanesulfinic acid
CID 71263445
5-butyl-2-fluorobenzaldehyde
CID 106659110
(2-fluoro-4-formylphenyl)methanesulfinic acid
CID 174772635
ethane;2-fluoro-5-methylbenzaldehyde
CID 144639073
(3-chloro-4-fluorophenyl)methanesulfinate
CID 175536227
2-(3,4-difluorophenyl)ethanesulfinic acid
CID 69424643
2-fluoro-5-pent-2-en-3-ylbenzaldehyde
CID 76579095
4,6-difluorobenzene-1,3-dicarbaldehyde
CID 11030259
2-fluoro-5-(4-hydroxybut-1-enyl)benzaldehyde
CID 170476436
[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methanesulfinic acid
CID 174589000

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-3-formylphenyl)methanesulfinic acid?
The IUPAC name of (4-fluoro-3-formylphenyl)methanesulfinic acid (CID 174259263) is (4-fluoro-3-formylphenyl)methanesulfinic acid.
What is the SMILES notation for (4-fluoro-3-formylphenyl)methanesulfinic acid?
The canonical SMILES for (4-fluoro-3-formylphenyl)methanesulfinic acid is O=Cc1cc(CS(=O)O)ccc1F.
What is the InChIKey of (4-fluoro-3-formylphenyl)methanesulfinic acid?
The InChIKey is NRRGXLYSEZIWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FO3S/c9-8-2-1-6(5-13(11)12)3-7(8)4-10/h1-4H,5H2,(H,11,12).
What are the key properties of (4-fluoro-3-formylphenyl)methanesulfinic acid?
(4-fluoro-3-formylphenyl)methanesulfinic acid has a molecular weight of 202.21 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-3-formylphenyl)methanesulfinic acid is sourced from PubChem (CID 174259263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).