ethane;2-methoxy-3-methoxycarbonylbenzenesulfonic acid

C11H16O6S — CID 175529964

IUPACethane;2-methoxy-3-methoxycarbonylbenzenesulfonic acid
SMILESCC.COC(=O)c1cccc(S(=O)(=O)O)c1OC
InChIInChI=1S/C9H10O6S.C2H6/c1-14-8-6(9(10)15-2)4-3-5-7(8)16(11,12)13;1-2/h3-5H,1-2H3,(H,11,12,13);1-2H3
InChIKeyKZQHPJPHHZUZRS-UHFFFAOYSA-N
MW276.31 g/mol
LogP1.75
Rot. Bonds3

About ethane;2-methoxy-3-methoxycarbonylbenzenesulfonic acid

ethane;2-methoxy-3-methoxycarbonylbenzenesulfonic acid (PubChem CID 175529964) has the molecular formula C11H16O6S and a molecular weight of 276.31 g/mol. Its IUPAC name is ethane;2-methoxy-3-methoxycarbonylbenzenesulfonic acid.

Molecular Properties

Compound Nameethane;2-methoxy-3-methoxycarbonylbenzenesulfonic acid
PubChem CID175529964
Molecular FormulaC11H16O6S
Molecular Weight276.31 g/mol
Exact Mass276.07
IUPAC Nameethane;2-methoxy-3-methoxycarbonylbenzenesulfonic acid
SMILESCC.COC(=O)c1cccc(S(=O)(=O)O)c1OC
InChIInChI=1S/C9H10O6S.C2H6/c1-14-8-6(9(10)15-2)4-3-5-7(8)16(11,12)13;1-2/h3-5H,1-2H3,(H,11,12,13);1-2H3
InChIKeyKZQHPJPHHZUZRS-UHFFFAOYSA-N
XLogP1.75
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

magnesium;2,3-bis(methoxycarbonyl)benzenesulfonic acid;hydride
CID 175550804
2,6-bis(methoxycarbonyl)benzenesulfonic acid;hydrate
CID 172770358
potassium;2,6-bis(methoxycarbonyl)benzenesulfonic acid;hydride
CID 173123747
potassium;hydride;3-hydroxy-2-methoxybenzenesulfonic acid
CID 175242674
3-bromo-2-methoxybenzenesulfonic acid
CID 174958366
dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339
2-hydroxybenzenesulfonic acid;3-hydroxy-2-methoxybenzenesulfonic acid
CID 87858666
2-methoxy-3-methylsulfonylbenzamide
CID 70437297
methyl 3-(chloromethyl)-2-methoxybenzoate
CID 22615935
dimethyl 2-tert-butylsulfonylbenzene-1,3-dicarboxylate
CID 15782892
methyl 3-ethoxy-2-methoxybenzoate
CID 82161720
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060

Frequently Asked Questions

What is the IUPAC name of ethane;2-methoxy-3-methoxycarbonylbenzenesulfonic acid?
The IUPAC name of ethane;2-methoxy-3-methoxycarbonylbenzenesulfonic acid (CID 175529964) is ethane;2-methoxy-3-methoxycarbonylbenzenesulfonic acid.
What is the SMILES notation for ethane;2-methoxy-3-methoxycarbonylbenzenesulfonic acid?
The canonical SMILES for ethane;2-methoxy-3-methoxycarbonylbenzenesulfonic acid is CC.COC(=O)c1cccc(S(=O)(=O)O)c1OC.
What is the InChIKey of ethane;2-methoxy-3-methoxycarbonylbenzenesulfonic acid?
The InChIKey is KZQHPJPHHZUZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O6S.C2H6/c1-14-8-6(9(10)15-2)4-3-5-7(8)16(11,12)13;1-2/h3-5H,1-2H3,(H,11,12,13);1-2H3.
What are the key properties of ethane;2-methoxy-3-methoxycarbonylbenzenesulfonic acid?
ethane;2-methoxy-3-methoxycarbonylbenzenesulfonic acid has a molecular weight of 276.31 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methoxy-3-methoxycarbonylbenzenesulfonic acid is sourced from PubChem (CID 175529964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).