3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-2,6-dimethoxy-4-methylbenzenesulfonic acid

C25H44O6S — CID 90329858

IUPAC3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-2,6-dimethoxy-4-methylbenzenesulfonic acid
SMILESCOc1c(O)c(C)c(C(C(C)(C)CC(C)C)C(C)(C)CC(C)(C)C)c(OC)c1S(=O)(=O)O
InChIInChI=1S/C25H44O6S/c1-15(2)13-24(7,8)22(25(9,10)14-23(4,5)6)17-16(3)18(26)20(31-12)21(19(17)30-11)32(27,28)29/h15,22,26H,13-14H2,1-12H3,(H,27,28,29)
InChIKeyYZTOLUNHHOUBCZ-UHFFFAOYSA-N
MW472.69 g/mol
LogP6.58
Rot. Bonds9

About 3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-2,6-dimethoxy-4-methylbenzenesulfonic acid

3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-2,6-dimethoxy-4-methylbenzenesulfonic acid (PubChem CID 90329858) has the molecular formula C25H44O6S and a molecular weight of 472.69 g/mol. Its IUPAC name is 3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-2,6-dimethoxy-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-2,6-dimethoxy-4-methylbenzenesulfonic acid
PubChem CID90329858
Molecular FormulaC25H44O6S
Molecular Weight472.69 g/mol
Exact Mass472.29
IUPAC Name3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-2,6-dimethoxy-4-methylbenzenesulfonic acid
SMILESCOc1c(O)c(C)c(C(C(C)(C)CC(C)C)C(C)(C)CC(C)(C)C)c(OC)c1S(=O)(=O)O
InChIInChI=1S/C25H44O6S/c1-15(2)13-24(7,8)22(25(9,10)14-23(4,5)6)17-16(3)18(26)20(31-12)21(19(17)30-11)32(27,28)29/h15,22,26H,13-14H2,1-12H3,(H,27,28,29)
InChIKeyYZTOLUNHHOUBCZ-UHFFFAOYSA-N
XLogP6.58
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.69
LogP ≤ 56.58
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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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-2,6-dimethoxy-4-methylbenzenesulfonic acid?
The IUPAC name of 3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-2,6-dimethoxy-4-methylbenzenesulfonic acid (CID 90329858) is 3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-2,6-dimethoxy-4-methylbenzenesulfonic acid.
What is the SMILES notation for 3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-2,6-dimethoxy-4-methylbenzenesulfonic acid?
The canonical SMILES for 3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-2,6-dimethoxy-4-methylbenzenesulfonic acid is COc1c(O)c(C)c(C(C(C)(C)CC(C)C)C(C)(C)CC(C)(C)C)c(OC)c1S(=O)(=O)O.
What is the InChIKey of 3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-2,6-dimethoxy-4-methylbenzenesulfonic acid?
The InChIKey is YZTOLUNHHOUBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O6S/c1-15(2)13-24(7,8)22(25(9,10)14-23(4,5)6)17-16(3)18(26)20(31-12)21(19(17)30-11)32(27,28)29/h15,22,26H,13-14H2,1-12H3,(H,27,28,29).
What are the key properties of 3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-2,6-dimethoxy-4-methylbenzenesulfonic acid?
3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-2,6-dimethoxy-4-methylbenzenesulfonic acid has a molecular weight of 472.69 g/mol, XLogP of 6.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-2,6-dimethoxy-4-methylbenzenesulfonic acid is sourced from PubChem (CID 90329858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).