2-methoxy-5-methoxycarbonylbenzenesulfinic acid

C9H10O5S — CID 118966054

IUPAC2-methoxy-5-methoxycarbonylbenzenesulfinic acid
SMILESCOC(=O)c1ccc(OC)c(S(=O)O)c1
InChIInChI=1S/C9H10O5S/c1-13-7-4-3-6(9(10)14-2)5-8(7)15(11)12/h3-5H,1-2H3,(H,11,12)
InChIKeyRUCQDAWEVBOQRS-UHFFFAOYSA-N
MW230.24 g/mol
LogP1.06
Rot. Bonds3

About 2-methoxy-5-methoxycarbonylbenzenesulfinic acid

2-methoxy-5-methoxycarbonylbenzenesulfinic acid (PubChem CID 118966054) has the molecular formula C9H10O5S and a molecular weight of 230.24 g/mol. Its IUPAC name is 2-methoxy-5-methoxycarbonylbenzenesulfinic acid.

Molecular Properties

Compound Name2-methoxy-5-methoxycarbonylbenzenesulfinic acid
PubChem CID118966054
Molecular FormulaC9H10O5S
Molecular Weight230.24 g/mol
Exact Mass230.02
IUPAC Name2-methoxy-5-methoxycarbonylbenzenesulfinic acid
SMILESCOC(=O)c1ccc(OC)c(S(=O)O)c1
InChIInChI=1S/C9H10O5S/c1-13-7-4-3-6(9(10)14-2)5-8(7)15(11)12/h3-5H,1-2H3,(H,11,12)
InChIKeyRUCQDAWEVBOQRS-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

5-methoxycarbonyl-2-methylsulfanylbenzenesulfinic acid
CID 118965973
2-methoxy-5-(sulfinoamino)benzenesulfinic acid
CID 152789365
methyl 3-acetyl-4-methoxybenzoate
CID 10798398
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932
methyl 4-amino-3-methoxybenzoate
CID 602411
4-methoxy-3-methoxycarbonylbenzenesulfinic acid
CID 165455471
methyl 4-methoxy-3-(2-methoxyethoxy)benzoate
CID 66876699
methyl 4-methoxy-3-(trifluoromethyl)benzoate
CID 19360538
methyl 4-(3,4-dimethoxyphenyl)benzoate
CID 14570120
5-carbamoyl-2-methoxybenzenesulfinate
CID 91195005
methyl 3-(2-hydroxyethyl)-4-methoxybenzoate
CID 10608505
methyl 4-methoxy-3-phenylbenzoate
CID 11010121

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-methoxycarbonylbenzenesulfinic acid?
The IUPAC name of 2-methoxy-5-methoxycarbonylbenzenesulfinic acid (CID 118966054) is 2-methoxy-5-methoxycarbonylbenzenesulfinic acid.
What is the SMILES notation for 2-methoxy-5-methoxycarbonylbenzenesulfinic acid?
The canonical SMILES for 2-methoxy-5-methoxycarbonylbenzenesulfinic acid is COC(=O)c1ccc(OC)c(S(=O)O)c1.
What is the InChIKey of 2-methoxy-5-methoxycarbonylbenzenesulfinic acid?
The InChIKey is RUCQDAWEVBOQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5S/c1-13-7-4-3-6(9(10)14-2)5-8(7)15(11)12/h3-5H,1-2H3,(H,11,12).
What are the key properties of 2-methoxy-5-methoxycarbonylbenzenesulfinic acid?
2-methoxy-5-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 2-methoxy-5-methoxycarbonylbenzenesulfinic acid is sourced from PubChem (CID 118966054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).