2-butan-2-yl-3-hydroxy-4,5-dimethoxy-6-propylbenzenesulfonic acid

C15H24O6S — CID 118530257

IUPAC2-butan-2-yl-3-hydroxy-4,5-dimethoxy-6-propylbenzenesulfonic acid
SMILESCCCc1c(OC)c(OC)c(O)c(C(C)CC)c1S(=O)(=O)O
InChIInChI=1S/C15H24O6S/c1-6-8-10-13(20-4)14(21-5)12(16)11(9(3)7-2)15(10)22(17,18)19/h9,16H,6-8H2,1-5H3,(H,17,18,19)
InChIKeyWHOKYEOATAZYDW-UHFFFAOYSA-N
MW332.42 g/mol
LogP3.12
Rot. Bonds7

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

2-butan-2-yl-3-hydroxy-4,5-dimethoxy-6-propylbenzenesulfonic acid (PubChem CID 118530257) has the molecular formula C15H24O6S and a molecular weight of 332.42 g/mol. Its IUPAC name is 2-butan-2-yl-3-hydroxy-4,5-dimethoxy-6-propylbenzenesulfonic acid.

Molecular Properties

Compound Name2-butan-2-yl-3-hydroxy-4,5-dimethoxy-6-propylbenzenesulfonic acid
PubChem CID118530257
Molecular FormulaC15H24O6S
Molecular Weight332.42 g/mol
Exact Mass332.13
IUPAC Name2-butan-2-yl-3-hydroxy-4,5-dimethoxy-6-propylbenzenesulfonic acid
SMILESCCCc1c(OC)c(OC)c(O)c(C(C)CC)c1S(=O)(=O)O
InChIInChI=1S/C15H24O6S/c1-6-8-10-13(20-4)14(21-5)12(16)11(9(3)7-2)15(10)22(17,18)19/h9,16H,6-8H2,1-5H3,(H,17,18,19)
InChIKeyWHOKYEOATAZYDW-UHFFFAOYSA-N
XLogP3.12
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-butan-2-yl-3-ethyl-5-hydroxy-4,6-dimethoxybenzenesulfonic acid
CID 118530279
3-butan-2-yl-2-hydroxy-4,5-dimethoxy-6-methylbenzenesulfonic acid
CID 118530241
2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-4-hydroxy-5-methoxy-3-methyl-6-propylbenzenesulfonic acid
CID 144675802
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-2-hydroxy-3,4-dimethoxy-6-methylbenzenesulfonate
CID 123143046
3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-2,6-dimethoxy-4-propylbenzenesulfonic acid
CID 90329859
2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-3,6-dimethoxy-4-propylbenzenesulfonic acid
CID 90329944
3-butan-2-yl-4-hydroxy-2,6-dimethoxy-5-methylbenzenesulfonate
CID 123307971
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
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
3,4-dihydroxy-5,6-dimethoxybenzene-1,2-disulfonic acid
CID 141403175
4-[(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)methyl]-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 118880239

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-3-hydroxy-4,5-dimethoxy-6-propylbenzenesulfonic acid?
The IUPAC name of 2-butan-2-yl-3-hydroxy-4,5-dimethoxy-6-propylbenzenesulfonic acid (CID 118530257) is 2-butan-2-yl-3-hydroxy-4,5-dimethoxy-6-propylbenzenesulfonic acid.
What is the SMILES notation for 2-butan-2-yl-3-hydroxy-4,5-dimethoxy-6-propylbenzenesulfonic acid?
The canonical SMILES for 2-butan-2-yl-3-hydroxy-4,5-dimethoxy-6-propylbenzenesulfonic acid is CCCc1c(OC)c(OC)c(O)c(C(C)CC)c1S(=O)(=O)O.
What is the InChIKey of 2-butan-2-yl-3-hydroxy-4,5-dimethoxy-6-propylbenzenesulfonic acid?
The InChIKey is WHOKYEOATAZYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O6S/c1-6-8-10-13(20-4)14(21-5)12(16)11(9(3)7-2)15(10)22(17,18)19/h9,16H,6-8H2,1-5H3,(H,17,18,19).
What are the key properties of 2-butan-2-yl-3-hydroxy-4,5-dimethoxy-6-propylbenzenesulfonic acid?
2-butan-2-yl-3-hydroxy-4,5-dimethoxy-6-propylbenzenesulfonic acid has a molecular weight of 332.42 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-3-hydroxy-4,5-dimethoxy-6-propylbenzenesulfonic acid is sourced from PubChem (CID 118530257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).