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

C27H48O6S — CID 90329859

IUPAC3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-2,6-dimethoxy-4-propylbenzenesulfonic acid
SMILESCCCc1c(O)c(OC)c(S(=O)(=O)O)c(OC)c1C(C(C)(C)CC(C)C)C(C)(C)CC(C)(C)C
InChIInChI=1S/C27H48O6S/c1-13-14-18-19(21(32-11)23(34(29,30)31)22(33-12)20(18)28)24(26(7,8)15-17(2)3)27(9,10)16-25(4,5)6/h17,24,28H,13-16H2,1-12H3,(H,29,30,31)
InChIKeyXWWRLZKXTWHGLO-UHFFFAOYSA-N
MW500.74 g/mol
LogP7.23
Rot. Bonds11

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

3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-2,6-dimethoxy-4-propylbenzenesulfonic acid (PubChem CID 90329859) has the molecular formula C27H48O6S and a molecular weight of 500.74 g/mol. Its IUPAC name is 3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-2,6-dimethoxy-4-propylbenzenesulfonic acid.

Molecular Properties

Compound Name3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-2,6-dimethoxy-4-propylbenzenesulfonic acid
PubChem CID90329859
Molecular FormulaC27H48O6S
Molecular Weight500.74 g/mol
Exact Mass500.32
IUPAC Name3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-2,6-dimethoxy-4-propylbenzenesulfonic acid
SMILESCCCc1c(O)c(OC)c(S(=O)(=O)O)c(OC)c1C(C(C)(C)CC(C)C)C(C)(C)CC(C)(C)C
InChIInChI=1S/C27H48O6S/c1-13-14-18-19(21(32-11)23(34(29,30)31)22(33-12)20(18)28)24(26(7,8)15-17(2)3)27(9,10)16-25(4,5)6/h17,24,28H,13-16H2,1-12H3,(H,29,30,31)
InChIKeyXWWRLZKXTWHGLO-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'}

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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-propylbenzenesulfonic acid?
The IUPAC name of 3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-2,6-dimethoxy-4-propylbenzenesulfonic acid (CID 90329859) is 3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-2,6-dimethoxy-4-propylbenzenesulfonic acid.
What is the SMILES notation for 3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-2,6-dimethoxy-4-propylbenzenesulfonic acid?
The canonical SMILES for 3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-2,6-dimethoxy-4-propylbenzenesulfonic acid is CCCc1c(O)c(OC)c(S(=O)(=O)O)c(OC)c1C(C(C)(C)CC(C)C)C(C)(C)CC(C)(C)C.
What is the InChIKey of 3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-2,6-dimethoxy-4-propylbenzenesulfonic acid?
The InChIKey is XWWRLZKXTWHGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O6S/c1-13-14-18-19(21(32-11)23(34(29,30)31)22(33-12)20(18)28)24(26(7,8)15-17(2)3)27(9,10)16-25(4,5)6/h17,24,28H,13-16H2,1-12H3,(H,29,30,31).
What are the key properties of 3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-2,6-dimethoxy-4-propylbenzenesulfonic acid?
3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-2,6-dimethoxy-4-propylbenzenesulfonic 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 3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-2,6-dimethoxy-4-propylbenzenesulfonic acid is sourced from PubChem (CID 90329859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).