4-methoxybenzenesulfinate

C7H7O3S- — CID 3952261

IUPAC4-methoxybenzenesulfinate
SMILESCOc1ccc(S(=O)[O-])cc1
InChIInChI=1S/C7H8O3S/c1-10-6-2-4-7(5-3-6)11(8)9/h2-5H,1H3,(H,8,9)/p-1
InChIKeyYVZWQPOTHRMEQW-UHFFFAOYSA-M
MW171.20 g/mol
LogP0.93
Rot. Bonds2

About 4-methoxybenzenesulfinate

4-methoxybenzenesulfinate (PubChem CID 3952261) has the molecular formula C7H7O3S- and a molecular weight of 171.20 g/mol. Its IUPAC name is 4-methoxybenzenesulfinate.

Molecular Properties

Compound Name4-methoxybenzenesulfinate
PubChem CID3952261
Molecular FormulaC7H7O3S-
Molecular Weight171.20 g/mol
Exact Mass171.01
IUPAC Name4-methoxybenzenesulfinate
SMILESCOc1ccc(S(=O)[O-])cc1
InChIInChI=1S/C7H8O3S/c1-10-6-2-4-7(5-3-6)11(8)9/h2-5H,1H3,(H,8,9)/p-1
InChIKeyYVZWQPOTHRMEQW-UHFFFAOYSA-M
XLogP0.93
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Thioguaiacol
CID 23642
4-Methoxybenzenesulfonamide
CID 70789
4-Methoxybenzenethiol
CID 12765
3-Methoxybenzenethiol
CID 84989
4-Propoxybenzenesulfonamide
CID 21978067
4-Butoxybenzenesulfonamide
CID 2049187
4-Ethoxybenzenesulfonamide
CID 3724005
4-Sulfophenylmethallyl ether
CID 23677970
4-Methoxybenzenesulfonyl chloride
CID 7401
1-Methoxy-4-(methylthio)benzene
CID 15885
Benzene, 1-methoxy-4-(methylsulfonyl)-
CID 137966
N-hydroxy-4-methoxybenzene-1-sulfonamide
CID 12635073

Frequently Asked Questions

What is the IUPAC name of 4-methoxybenzenesulfinate?
The IUPAC name of 4-methoxybenzenesulfinate (CID 3952261) is 4-methoxybenzenesulfinate.
What is the SMILES notation for 4-methoxybenzenesulfinate?
The canonical SMILES for 4-methoxybenzenesulfinate is COc1ccc(S(=O)[O-])cc1.
What is the InChIKey of 4-methoxybenzenesulfinate?
The InChIKey is YVZWQPOTHRMEQW-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8O3S/c1-10-6-2-4-7(5-3-6)11(8)9/h2-5H,1H3,(H,8,9)/p-1.
What are the key properties of 4-methoxybenzenesulfinate?
4-methoxybenzenesulfinate has a molecular weight of 171.20 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxybenzenesulfinate is sourced from PubChem (CID 3952261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).