2-butan-2-yl-3-ethyl-5-hydroxy-4,6-dimethoxybenzenesulfonic acid

C14H22O6S — CID 118530279

IUPAC2-butan-2-yl-3-ethyl-5-hydroxy-4,6-dimethoxybenzenesulfonic acid
SMILESCCc1c(OC)c(O)c(OC)c(S(=O)(=O)O)c1C(C)CC
InChIInChI=1S/C14H22O6S/c1-6-8(3)10-9(7-2)12(19-4)11(15)13(20-5)14(10)21(16,17)18/h8,15H,6-7H2,1-5H3,(H,16,17,18)
InChIKeyFMJYWSPTPKRVBR-UHFFFAOYSA-N
MW318.39 g/mol
LogP2.73
Rot. Bonds6

About 2-butan-2-yl-3-ethyl-5-hydroxy-4,6-dimethoxybenzenesulfonic acid

2-butan-2-yl-3-ethyl-5-hydroxy-4,6-dimethoxybenzenesulfonic acid (PubChem CID 118530279) has the molecular formula C14H22O6S and a molecular weight of 318.39 g/mol. Its IUPAC name is 2-butan-2-yl-3-ethyl-5-hydroxy-4,6-dimethoxybenzenesulfonic acid.

Molecular Properties

Compound Name2-butan-2-yl-3-ethyl-5-hydroxy-4,6-dimethoxybenzenesulfonic acid
PubChem CID118530279
Molecular FormulaC14H22O6S
Molecular Weight318.39 g/mol
Exact Mass318.11
IUPAC Name2-butan-2-yl-3-ethyl-5-hydroxy-4,6-dimethoxybenzenesulfonic acid
SMILESCCc1c(OC)c(O)c(OC)c(S(=O)(=O)O)c1C(C)CC
InChIInChI=1S/C14H22O6S/c1-6-8(3)10-9(7-2)12(19-4)11(15)13(20-5)14(10)21(16,17)18/h8,15H,6-7H2,1-5H3,(H,16,17,18)
InChIKeyFMJYWSPTPKRVBR-UHFFFAOYSA-N
XLogP2.73
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 52.73
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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Launch Full Analysis

Related Compounds

3-butan-2-yl-2-hydroxy-4,5-dimethoxy-6-methylbenzenesulfonic acid
CID 118530241
2-butan-2-yl-3-hydroxy-4,5-dimethoxy-6-propylbenzenesulfonic acid
CID 118530257
2-ethyl-6-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-4-hydroxy-3,5-dimethoxybenzenesulfonic acid
CID 90329930
3-ethyl-2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-6-methoxy-4-methylbenzenesulfonic acid
CID 144675842
5-ethyl-4-(6-ethyl-2,2,4,4,6,8-hexamethylnonan-5-yl)-2-hydroxy-3,6-dimethoxybenzenesulfonic acid
CID 123945123
5-butan-2-yl-2-hydroxy-3,4-dimethoxy-6-methylbenzenesulfonate
CID 123143046
3-butan-2-yl-4-hydroxy-2,6-dimethoxy-5-methylbenzenesulfonate
CID 123307971
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
2-ethyl-4-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-6-hydroxy-3,5-dimethoxybenzenesulfonic acid
CID 90329905
3-butan-2-yl-6-ethylbenzene-1,2,4,5-tetrol
CID 165047027
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

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-3-ethyl-5-hydroxy-4,6-dimethoxybenzenesulfonic acid?
The IUPAC name of 2-butan-2-yl-3-ethyl-5-hydroxy-4,6-dimethoxybenzenesulfonic acid (CID 118530279) is 2-butan-2-yl-3-ethyl-5-hydroxy-4,6-dimethoxybenzenesulfonic acid.
What is the SMILES notation for 2-butan-2-yl-3-ethyl-5-hydroxy-4,6-dimethoxybenzenesulfonic acid?
The canonical SMILES for 2-butan-2-yl-3-ethyl-5-hydroxy-4,6-dimethoxybenzenesulfonic acid is CCc1c(OC)c(O)c(OC)c(S(=O)(=O)O)c1C(C)CC.
What is the InChIKey of 2-butan-2-yl-3-ethyl-5-hydroxy-4,6-dimethoxybenzenesulfonic acid?
The InChIKey is FMJYWSPTPKRVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6S/c1-6-8(3)10-9(7-2)12(19-4)11(15)13(20-5)14(10)21(16,17)18/h8,15H,6-7H2,1-5H3,(H,16,17,18).
What are the key properties of 2-butan-2-yl-3-ethyl-5-hydroxy-4,6-dimethoxybenzenesulfonic acid?
2-butan-2-yl-3-ethyl-5-hydroxy-4,6-dimethoxybenzenesulfonic acid has a molecular weight of 318.39 g/mol, XLogP of 2.73, 6 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-ethyl-5-hydroxy-4,6-dimethoxybenzenesulfonic acid is sourced from PubChem (CID 118530279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).