3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-4-hydroxy-2-methoxy-5,6-dimethylbenzenesulfonic acid

C25H44O5S — CID 144675829

IUPAC3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-4-hydroxy-2-methoxy-5,6-dimethylbenzenesulfonic acid
SMILESCOc1c(C(C(C)(C)CC(C)C)C(C)(C)CC(C)(C)C)c(O)c(C)c(C)c1S(=O)(=O)O
InChIInChI=1S/C25H44O5S/c1-15(2)13-24(8,9)22(25(10,11)14-23(5,6)7)18-19(26)16(3)17(4)21(20(18)30-12)31(27,28)29/h15,22,26H,13-14H2,1-12H3,(H,27,28,29)
InChIKeyNRWSXXVCFZXVJW-UHFFFAOYSA-N
MW456.69 g/mol
LogP6.88
Rot. Bonds8

About 3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-4-hydroxy-2-methoxy-5,6-dimethylbenzenesulfonic acid

3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-4-hydroxy-2-methoxy-5,6-dimethylbenzenesulfonic acid (PubChem CID 144675829) has the molecular formula C25H44O5S and a molecular weight of 456.69 g/mol. Its IUPAC name is 3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-4-hydroxy-2-methoxy-5,6-dimethylbenzenesulfonic acid.

Molecular Properties

Compound Name3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-4-hydroxy-2-methoxy-5,6-dimethylbenzenesulfonic acid
PubChem CID144675829
Molecular FormulaC25H44O5S
Molecular Weight456.69 g/mol
Exact Mass456.29
IUPAC Name3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-4-hydroxy-2-methoxy-5,6-dimethylbenzenesulfonic acid
SMILESCOc1c(C(C(C)(C)CC(C)C)C(C)(C)CC(C)(C)C)c(O)c(C)c(C)c1S(=O)(=O)O
InChIInChI=1S/C25H44O5S/c1-15(2)13-24(8,9)22(25(10,11)14-23(5,6)7)18-19(26)16(3)17(4)21(20(18)30-12)31(27,28)29/h15,22,26H,13-14H2,1-12H3,(H,27,28,29)
InChIKeyNRWSXXVCFZXVJW-UHFFFAOYSA-N
XLogP6.88
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.69
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-4-hydroxy-2-methoxy-5,6-dimethylbenzenesulfonic acid?
The IUPAC name of 3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-4-hydroxy-2-methoxy-5,6-dimethylbenzenesulfonic acid (CID 144675829) is 3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-4-hydroxy-2-methoxy-5,6-dimethylbenzenesulfonic acid.
What is the SMILES notation for 3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-4-hydroxy-2-methoxy-5,6-dimethylbenzenesulfonic acid?
The canonical SMILES for 3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-4-hydroxy-2-methoxy-5,6-dimethylbenzenesulfonic acid is COc1c(C(C(C)(C)CC(C)C)C(C)(C)CC(C)(C)C)c(O)c(C)c(C)c1S(=O)(=O)O.
What is the InChIKey of 3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-4-hydroxy-2-methoxy-5,6-dimethylbenzenesulfonic acid?
The InChIKey is NRWSXXVCFZXVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O5S/c1-15(2)13-24(8,9)22(25(10,11)14-23(5,6)7)18-19(26)16(3)17(4)21(20(18)30-12)31(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)-4-hydroxy-2-methoxy-5,6-dimethylbenzenesulfonic acid?
3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-4-hydroxy-2-methoxy-5,6-dimethylbenzenesulfonic acid has a molecular weight of 456.69 g/mol, XLogP of 6.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-4-hydroxy-2-methoxy-5,6-dimethylbenzenesulfonic acid is sourced from PubChem (CID 144675829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).