5-ethyl-4-(6-ethyl-2,2,4,4,6,8-hexamethylnonan-5-yl)-2-hydroxy-3,6-dimethoxybenzenesulfonic acid

C27H48O6S — CID 123945123

IUPAC5-ethyl-4-(6-ethyl-2,2,4,4,6,8-hexamethylnonan-5-yl)-2-hydroxy-3,6-dimethoxybenzenesulfonic acid
SMILESCCc1c(OC)c(S(=O)(=O)O)c(O)c(OC)c1C(C(C)(C)CC(C)(C)C)C(C)(CC)CC(C)C
InChIInChI=1S/C27H48O6S/c1-13-18-19(22(33-12)20(28)23(21(18)32-11)34(29,30)31)24(26(8,9)16-25(5,6)7)27(10,14-2)15-17(3)4/h17,24,28H,13-16H2,1-12H3,(H,29,30,31)
InChIKeyJNLVLCGPIPZOME-UHFFFAOYSA-N
MW500.74 g/mol
LogP7.23
Rot. Bonds11

About 5-ethyl-4-(6-ethyl-2,2,4,4,6,8-hexamethylnonan-5-yl)-2-hydroxy-3,6-dimethoxybenzenesulfonic acid

5-ethyl-4-(6-ethyl-2,2,4,4,6,8-hexamethylnonan-5-yl)-2-hydroxy-3,6-dimethoxybenzenesulfonic acid (PubChem CID 123945123) has the molecular formula C27H48O6S and a molecular weight of 500.74 g/mol. Its IUPAC name is 5-ethyl-4-(6-ethyl-2,2,4,4,6,8-hexamethylnonan-5-yl)-2-hydroxy-3,6-dimethoxybenzenesulfonic acid.

Molecular Properties

Compound Name5-ethyl-4-(6-ethyl-2,2,4,4,6,8-hexamethylnonan-5-yl)-2-hydroxy-3,6-dimethoxybenzenesulfonic acid
PubChem CID123945123
Molecular FormulaC27H48O6S
Molecular Weight500.74 g/mol
Exact Mass500.32
IUPAC Name5-ethyl-4-(6-ethyl-2,2,4,4,6,8-hexamethylnonan-5-yl)-2-hydroxy-3,6-dimethoxybenzenesulfonic acid
SMILESCCc1c(OC)c(S(=O)(=O)O)c(O)c(OC)c1C(C(C)(C)CC(C)(C)C)C(C)(CC)CC(C)C
InChIInChI=1S/C27H48O6S/c1-13-18-19(22(33-12)20(28)23(21(18)32-11)34(29,30)31)24(26(8,9)16-25(5,6)7)27(10,14-2)15-17(3)4/h17,24,28H,13-16H2,1-12H3,(H,29,30,31)
InChIKeyJNLVLCGPIPZOME-UHFFFAOYSA-N
XLogP7.23
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.74
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-ethyl-4-(6-ethyl-2,2,4,4,6,8-hexamethylnonan-5-yl)-2-hydroxy-3,6-dimethoxybenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-(6-ethyl-2,2,4,4,6,8-hexamethylnonan-5-yl)-2-hydroxy-3,6-dimethoxybenzenesulfonic acid?
The IUPAC name of 5-ethyl-4-(6-ethyl-2,2,4,4,6,8-hexamethylnonan-5-yl)-2-hydroxy-3,6-dimethoxybenzenesulfonic acid (CID 123945123) is 5-ethyl-4-(6-ethyl-2,2,4,4,6,8-hexamethylnonan-5-yl)-2-hydroxy-3,6-dimethoxybenzenesulfonic acid.
What is the SMILES notation for 5-ethyl-4-(6-ethyl-2,2,4,4,6,8-hexamethylnonan-5-yl)-2-hydroxy-3,6-dimethoxybenzenesulfonic acid?
The canonical SMILES for 5-ethyl-4-(6-ethyl-2,2,4,4,6,8-hexamethylnonan-5-yl)-2-hydroxy-3,6-dimethoxybenzenesulfonic acid is CCc1c(OC)c(S(=O)(=O)O)c(O)c(OC)c1C(C(C)(C)CC(C)(C)C)C(C)(CC)CC(C)C.
What is the InChIKey of 5-ethyl-4-(6-ethyl-2,2,4,4,6,8-hexamethylnonan-5-yl)-2-hydroxy-3,6-dimethoxybenzenesulfonic acid?
The InChIKey is JNLVLCGPIPZOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O6S/c1-13-18-19(22(33-12)20(28)23(21(18)32-11)34(29,30)31)24(26(8,9)16-25(5,6)7)27(10,14-2)15-17(3)4/h17,24,28H,13-16H2,1-12H3,(H,29,30,31).
What are the key properties of 5-ethyl-4-(6-ethyl-2,2,4,4,6,8-hexamethylnonan-5-yl)-2-hydroxy-3,6-dimethoxybenzenesulfonic acid?
5-ethyl-4-(6-ethyl-2,2,4,4,6,8-hexamethylnonan-5-yl)-2-hydroxy-3,6-dimethoxybenzenesulfonic acid has a molecular weight of 500.74 g/mol, XLogP of 7.23, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-(6-ethyl-2,2,4,4,6,8-hexamethylnonan-5-yl)-2-hydroxy-3,6-dimethoxybenzenesulfonic acid is sourced from PubChem (CID 123945123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).