4-methoxy-3-methoxycarbonylbenzenesulfinic acid

C9H10O5S — CID 165455471

IUPAC4-methoxy-3-methoxycarbonylbenzenesulfinic acid
SMILESCOC(=O)c1cc(S(=O)O)ccc1OC
InChIInChI=1S/C9H10O5S/c1-13-8-4-3-6(15(11)12)5-7(8)9(10)14-2/h3-5H,1-2H3,(H,11,12)
InChIKeyFUUYOGYYGLIIGN-UHFFFAOYSA-N
MW230.24 g/mol
LogP1.06
Rot. Bonds3

About 4-methoxy-3-methoxycarbonylbenzenesulfinic acid

4-methoxy-3-methoxycarbonylbenzenesulfinic acid (PubChem CID 165455471) has the molecular formula C9H10O5S and a molecular weight of 230.24 g/mol. Its IUPAC name is 4-methoxy-3-methoxycarbonylbenzenesulfinic acid.

Molecular Properties

Compound Name4-methoxy-3-methoxycarbonylbenzenesulfinic acid
PubChem CID165455471
Molecular FormulaC9H10O5S
Molecular Weight230.24 g/mol
Exact Mass230.02
IUPAC Name4-methoxy-3-methoxycarbonylbenzenesulfinic acid
SMILESCOC(=O)c1cc(S(=O)O)ccc1OC
InChIInChI=1S/C9H10O5S/c1-13-8-4-3-6(15(11)12)5-7(8)9(10)14-2/h3-5H,1-2H3,(H,11,12)
InChIKeyFUUYOGYYGLIIGN-UHFFFAOYSA-N
XLogP1.06
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methoxy-5-methylsulfinylbenzoate
CID 18464431
3-carbamoyl-4-methoxybenzenesulfinic acid
CID 130538060
3-formyl-4-methoxybenzenesulfinic acid
CID 138566967
ethane;methyl 2-methoxy-5-(4-methylphenyl)benzoate
CID 143170462
methyl 5-(aminooxymethyl)-2-methoxybenzoate
CID 59478628
4-fluoro-3-methoxybenzenesulfinic acid
CID 58229289
2-methoxy-5-methoxycarbonylbenzenesulfinic acid
CID 118966054
methyl 2-methoxy-5-[(4-methoxy-3-methoxycarbonylphenyl)methylselanylmethyl]benzoate
CID 58884067
methyl 5-chlorosulfonyl-2-methoxybenzoate
CID 43436733
methyl 2-methoxy-5-[(E)-methoxyiminomethyl]benzoate
CID 90187627
methyl 2-methoxy-5-[(E)-2-phenylethenyl]benzoate
CID 155479645
methyl 2-methoxy-5-phenoxybenzoate
CID 82552164

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-methoxycarbonylbenzenesulfinic acid?
The IUPAC name of 4-methoxy-3-methoxycarbonylbenzenesulfinic acid (CID 165455471) is 4-methoxy-3-methoxycarbonylbenzenesulfinic acid.
What is the SMILES notation for 4-methoxy-3-methoxycarbonylbenzenesulfinic acid?
The canonical SMILES for 4-methoxy-3-methoxycarbonylbenzenesulfinic acid is COC(=O)c1cc(S(=O)O)ccc1OC.
What is the InChIKey of 4-methoxy-3-methoxycarbonylbenzenesulfinic acid?
The InChIKey is FUUYOGYYGLIIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5S/c1-13-8-4-3-6(15(11)12)5-7(8)9(10)14-2/h3-5H,1-2H3,(H,11,12).
What are the key properties of 4-methoxy-3-methoxycarbonylbenzenesulfinic acid?
4-methoxy-3-methoxycarbonylbenzenesulfinic acid has a molecular weight of 230.24 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methoxycarbonylbenzenesulfinic acid is sourced from PubChem (CID 165455471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).