4-formyl-3-(methylamino)benzenesulfinate

C8H8NO3S- — CID 164569678

IUPAC4-formyl-3-(methylamino)benzenesulfinate
SMILESCNc1cc(S(=O)[O-])ccc1C=O
InChIInChI=1S/C8H9NO3S/c1-9-8-4-7(13(11)12)3-2-6(8)5-10/h2-5,9H,1H3,(H,11,12)/p-1
InChIKeyCDWVYVQGTUSCRK-UHFFFAOYSA-M
MW198.22 g/mol
LogP0.78
Rot. Bonds3

About 4-formyl-3-(methylamino)benzenesulfinate

4-formyl-3-(methylamino)benzenesulfinate (PubChem CID 164569678) has the molecular formula C8H8NO3S- and a molecular weight of 198.22 g/mol. Its IUPAC name is 4-formyl-3-(methylamino)benzenesulfinate.

Molecular Properties

Compound Name4-formyl-3-(methylamino)benzenesulfinate
PubChem CID164569678
Molecular FormulaC8H8NO3S-
Molecular Weight198.22 g/mol
Exact Mass198.02
IUPAC Name4-formyl-3-(methylamino)benzenesulfinate
SMILESCNc1cc(S(=O)[O-])ccc1C=O
InChIInChI=1S/C8H9NO3S/c1-9-8-4-7(13(11)12)3-2-6(8)5-10/h2-5,9H,1H3,(H,11,12)/p-1
InChIKeyCDWVYVQGTUSCRK-UHFFFAOYSA-M
XLogP0.78
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzene-1,3,5-trisulfinate
CID 22598892
2,3-difluoro-4-(methylamino)benzaldehyde
CID 141426329
2-methyl-1,3-benzoxazole-6-sulfinate
CID 20632666
4-(methylsulfamoyl)benzenesulfinate
CID 156531858
4-methyl-3-(3-oxobut-1-enyl)benzenesulfinate
CID 91346655
acetylene;ethane;2-(methylamino)benzaldehyde;1,4-xylene
CID 143924722
cinnoline-6-sulfinate
CID 67245906
5-(methylamino)naphthalene-1-carbaldehyde
CID 143192370
2-iodo-4-(methylamino)benzaldehyde
CID 90365736
cadmium(2+);bis(4-methylbenzenesulfinate)
CID 139758343
barium(2+);bis(4-methylbenzenesulfinate)
CID 87486582
2-(methylamino)-5-propan-2-yloxybenzaldehyde
CID 121219252

Frequently Asked Questions

What is the IUPAC name of 4-formyl-3-(methylamino)benzenesulfinate?
The IUPAC name of 4-formyl-3-(methylamino)benzenesulfinate (CID 164569678) is 4-formyl-3-(methylamino)benzenesulfinate.
What is the SMILES notation for 4-formyl-3-(methylamino)benzenesulfinate?
The canonical SMILES for 4-formyl-3-(methylamino)benzenesulfinate is CNc1cc(S(=O)[O-])ccc1C=O.
What is the InChIKey of 4-formyl-3-(methylamino)benzenesulfinate?
The InChIKey is CDWVYVQGTUSCRK-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9NO3S/c1-9-8-4-7(13(11)12)3-2-6(8)5-10/h2-5,9H,1H3,(H,11,12)/p-1.
What are the key properties of 4-formyl-3-(methylamino)benzenesulfinate?
4-formyl-3-(methylamino)benzenesulfinate has a molecular weight of 198.22 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-3-(methylamino)benzenesulfinate is sourced from PubChem (CID 164569678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).