3-butan-2-yl-4-hydroxy-2,6-dimethoxy-5-methylbenzenesulfonate

C13H19O6S- — CID 123307971

IUPAC3-butan-2-yl-4-hydroxy-2,6-dimethoxy-5-methylbenzenesulfonate
SMILESCCC(C)c1c(O)c(C)c(OC)c(S(=O)(=O)[O-])c1OC
InChIInChI=1S/C13H20O6S/c1-6-7(2)9-10(14)8(3)11(18-4)13(12(9)19-5)20(15,16)17/h7,14H,6H2,1-5H3,(H,15,16,17)/p-1
InChIKeySFOXRSVEVHWMEQ-UHFFFAOYSA-M
MW303.36 g/mol
LogP2.14
Rot. Bonds5

About 3-butan-2-yl-4-hydroxy-2,6-dimethoxy-5-methylbenzenesulfonate

3-butan-2-yl-4-hydroxy-2,6-dimethoxy-5-methylbenzenesulfonate (PubChem CID 123307971) has the molecular formula C13H19O6S- and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-butan-2-yl-4-hydroxy-2,6-dimethoxy-5-methylbenzenesulfonate.

Molecular Properties

Compound Name3-butan-2-yl-4-hydroxy-2,6-dimethoxy-5-methylbenzenesulfonate
PubChem CID123307971
Molecular FormulaC13H19O6S-
Molecular Weight303.36 g/mol
Exact Mass303.09
IUPAC Name3-butan-2-yl-4-hydroxy-2,6-dimethoxy-5-methylbenzenesulfonate
SMILESCCC(C)c1c(O)c(C)c(OC)c(S(=O)(=O)[O-])c1OC
InChIInChI=1S/C13H20O6S/c1-6-7(2)9-10(14)8(3)11(18-4)13(12(9)19-5)20(15,16)17/h7,14H,6H2,1-5H3,(H,15,16,17)/p-1
InChIKeySFOXRSVEVHWMEQ-UHFFFAOYSA-M
XLogP2.14
TPSA95.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-4-hydroxy-2,6-dimethoxy-5-methylbenzenesulfonate?
The IUPAC name of 3-butan-2-yl-4-hydroxy-2,6-dimethoxy-5-methylbenzenesulfonate (CID 123307971) is 3-butan-2-yl-4-hydroxy-2,6-dimethoxy-5-methylbenzenesulfonate.
What is the SMILES notation for 3-butan-2-yl-4-hydroxy-2,6-dimethoxy-5-methylbenzenesulfonate?
The canonical SMILES for 3-butan-2-yl-4-hydroxy-2,6-dimethoxy-5-methylbenzenesulfonate is CCC(C)c1c(O)c(C)c(OC)c(S(=O)(=O)[O-])c1OC.
What is the InChIKey of 3-butan-2-yl-4-hydroxy-2,6-dimethoxy-5-methylbenzenesulfonate?
The InChIKey is SFOXRSVEVHWMEQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H20O6S/c1-6-7(2)9-10(14)8(3)11(18-4)13(12(9)19-5)20(15,16)17/h7,14H,6H2,1-5H3,(H,15,16,17)/p-1.
What are the key properties of 3-butan-2-yl-4-hydroxy-2,6-dimethoxy-5-methylbenzenesulfonate?
3-butan-2-yl-4-hydroxy-2,6-dimethoxy-5-methylbenzenesulfonate has a molecular weight of 303.36 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-4-hydroxy-2,6-dimethoxy-5-methylbenzenesulfonate is sourced from PubChem (CID 123307971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).