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

C13H19O6S- — CID 123143046

IUPAC5-butan-2-yl-2-hydroxy-3,4-dimethoxy-6-methylbenzenesulfonate
SMILESCCC(C)c1c(C)c(S(=O)(=O)[O-])c(O)c(OC)c1OC
InChIInChI=1S/C13H20O6S/c1-6-7(2)9-8(3)13(20(15,16)17)10(14)12(19-5)11(9)18-4/h7,14H,6H2,1-5H3,(H,15,16,17)/p-1
InChIKeyQUTWWRYPNWJZQU-UHFFFAOYSA-M
MW303.36 g/mol
LogP2.14
Rot. Bonds5

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

5-butan-2-yl-2-hydroxy-3,4-dimethoxy-6-methylbenzenesulfonate (PubChem CID 123143046) has the molecular formula C13H19O6S- and a molecular weight of 303.36 g/mol. Its IUPAC name is 5-butan-2-yl-2-hydroxy-3,4-dimethoxy-6-methylbenzenesulfonate.

Molecular Properties

Compound Name5-butan-2-yl-2-hydroxy-3,4-dimethoxy-6-methylbenzenesulfonate
PubChem CID123143046
Molecular FormulaC13H19O6S-
Molecular Weight303.36 g/mol
Exact Mass303.09
IUPAC Name5-butan-2-yl-2-hydroxy-3,4-dimethoxy-6-methylbenzenesulfonate
SMILESCCC(C)c1c(C)c(S(=O)(=O)[O-])c(O)c(OC)c1OC
InChIInChI=1S/C13H20O6S/c1-6-7(2)9-8(3)13(20(15,16)17)10(14)12(19-5)11(9)18-4/h7,14H,6H2,1-5H3,(H,15,16,17)/p-1
InChIKeyQUTWWRYPNWJZQU-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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Related Compounds

3-butan-2-yl-4-hydroxy-2,6-dimethoxy-5-methylbenzenesulfonate
CID 123307971
3-butan-2-yl-2-hydroxy-4,5-dimethoxy-6-methylbenzenesulfonic acid
CID 118530241
3-butan-2-yl-5-ethyl-2-hydroxy-4,6-dimethoxybenzenesulfonate;5-butan-2-yl-2-ethyl-6-hydroxy-3,4-dimethoxybenzenesulfonate;3-butan-2-yl-2-hydroxy-4,5-dimethoxy-6-methylbenzenesulfonate;3-butan-2-yl-2-hydroxy-4,6-dimethoxy-5-methylbenzenesulfonate;3-butan-2-yl-2-hydroxy-4,5-dimethoxy-6-propylbenzenesulfonate;3-butan-2-yl-2-hydroxy-4,6-dimethoxy-5-propylbenzenesulfonate;carbanylium
CID 159256130
5-butan-2-yl-3-ethyl-2-hydroxy-4,6-dimethoxybenzenesulfonate;5-butan-2-yl-4-ethyl-2-hydroxy-3,6-dimethoxybenzenesulfonate;5-butan-2-yl-2-hydroxy-3,6-dimethoxy-4-methylbenzenesulfonate;5-butan-2-yl-2-hydroxy-4,6-dimethoxy-3-methylbenzenesulfonate;5-butan-2-yl-2-hydroxy-3,6-dimethoxy-4-propylbenzenesulfonate;5-butan-2-yl-2-hydroxy-4,6-dimethoxy-3-propylbenzenesulfonate;carbanylium
CID 159418442
4-butan-2-yl-2-ethyl-3-hydroxy-5,6-dimethoxybenzenesulfonate;4-butan-2-yl-3-ethyl-5-hydroxy-2,6-dimethoxybenzenesulfonate;4-butan-2-yl-3-hydroxy-2,6-dimethoxy-5-methylbenzenesulfonate;4-butan-2-yl-5-hydroxy-2,3-dimethoxy-6-methylbenzenesulfonate;4-butan-2-yl-3-hydroxy-2,6-dimethoxy-5-propylbenzenesulfonate;4-butan-2-yl-5-hydroxy-2,3-dimethoxy-6-propylbenzenesulfonate;carbanylium;methane
CID 162258006
2-butan-2-yl-3-hydroxy-4,5-dimethoxy-6-propylbenzenesulfonic acid
CID 118530257
2-butan-2-yl-3-ethyl-5-hydroxy-4,6-dimethoxybenzenesulfonic acid
CID 118530279
2-butan-2-yl-3-hydroxycycloprop-2-en-1-one
CID 139899713
tripotassium;2,4,6-trihydroxybenzene-1,3,5-trisulfonate
CID 158936381
2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-3,4-dimethoxy-6-methylbenzenesulfonic acid
CID 90329927
3,4-dihydroxy-5,6-dimethoxybenzene-1,2-disulfonic acid
CID 141403175
1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-2-methylbutan-1-one
CID 86131433

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-2-hydroxy-3,4-dimethoxy-6-methylbenzenesulfonate?
The IUPAC name of 5-butan-2-yl-2-hydroxy-3,4-dimethoxy-6-methylbenzenesulfonate (CID 123143046) is 5-butan-2-yl-2-hydroxy-3,4-dimethoxy-6-methylbenzenesulfonate.
What is the SMILES notation for 5-butan-2-yl-2-hydroxy-3,4-dimethoxy-6-methylbenzenesulfonate?
The canonical SMILES for 5-butan-2-yl-2-hydroxy-3,4-dimethoxy-6-methylbenzenesulfonate is CCC(C)c1c(C)c(S(=O)(=O)[O-])c(O)c(OC)c1OC.
What is the InChIKey of 5-butan-2-yl-2-hydroxy-3,4-dimethoxy-6-methylbenzenesulfonate?
The InChIKey is QUTWWRYPNWJZQU-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H20O6S/c1-6-7(2)9-8(3)13(20(15,16)17)10(14)12(19-5)11(9)18-4/h7,14H,6H2,1-5H3,(H,15,16,17)/p-1.
What are the key properties of 5-butan-2-yl-2-hydroxy-3,4-dimethoxy-6-methylbenzenesulfonate?
5-butan-2-yl-2-hydroxy-3,4-dimethoxy-6-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 5-butan-2-yl-2-hydroxy-3,4-dimethoxy-6-methylbenzenesulfonate is sourced from PubChem (CID 123143046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).