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

C27H48O6S — CID 90329944

IUPAC2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-3,6-dimethoxy-4-propylbenzenesulfonic acid
SMILESCCCc1c(O)c(OC)c(S(=O)(=O)O)c(C(C(C)(C)CC(C)C)C(C)(C)CC(C)(C)C)c1OC
InChIInChI=1S/C27H48O6S/c1-13-14-18-20(28)22(33-12)23(34(29,30)31)19(21(18)32-11)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)
InChIKeyACYUPXIYLSSTFN-UHFFFAOYSA-N
MW500.74 g/mol
LogP7.23
Rot. Bonds11

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

2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-3,6-dimethoxy-4-propylbenzenesulfonic acid (PubChem CID 90329944) has the molecular formula C27H48O6S and a molecular weight of 500.74 g/mol. Its IUPAC name is 2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-3,6-dimethoxy-4-propylbenzenesulfonic acid.

Molecular Properties

Compound Name2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-3,6-dimethoxy-4-propylbenzenesulfonic acid
PubChem CID90329944
Molecular FormulaC27H48O6S
Molecular Weight500.74 g/mol
Exact Mass500.32
IUPAC Name2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-3,6-dimethoxy-4-propylbenzenesulfonic acid
SMILESCCCc1c(O)c(OC)c(S(=O)(=O)O)c(C(C(C)(C)CC(C)C)C(C)(C)CC(C)(C)C)c1OC
InChIInChI=1S/C27H48O6S/c1-13-14-18-20(28)22(33-12)23(34(29,30)31)19(21(18)32-11)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)
InChIKeyACYUPXIYLSSTFN-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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Related Compounds

3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-2,6-dimethoxy-4-propylbenzenesulfonic acid
CID 90329859
2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-4-hydroxy-5-methoxy-3-methyl-6-propylbenzenesulfonic acid
CID 144675802
2-ethyl-6-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-4-hydroxy-3,5-dimethoxybenzenesulfonic acid
CID 90329930
2-ethyl-4-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-6-hydroxy-3,5-dimethoxybenzenesulfonic acid
CID 90329905
3-ethyl-2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-6-methoxy-4-methylbenzenesulfonic acid
CID 144675842
2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-3,4-dimethoxy-6-methylbenzenesulfonic acid
CID 90329927
2-ethyl-6-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-3-hydroxy-5-methoxy-4-methylbenzenesulfonic acid
CID 144675850
3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-2,6-dimethoxy-4-methylbenzenesulfonic acid
CID 90329858
3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-4-hydroxy-2-methoxy-5,6-dimethylbenzenesulfonic acid
CID 144675829
4-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-2-hydroxy-3,5-dimethoxy-6-methylbenzenesulfonic acid
CID 90329897
5-ethyl-4-(6-ethyl-2,2,4,4,6,8-hexamethylnonan-5-yl)-2-hydroxy-3,6-dimethoxybenzenesulfonic acid
CID 123945123
2-ethyl-3-(2,4,4,6,6,8,8-heptamethylnon-1-en-5-yl)-6-hydroxy-4,5-dimethoxybenzenesulfonic acid
CID 123998523

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-3,6-dimethoxy-4-propylbenzenesulfonic acid?
The IUPAC name of 2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-3,6-dimethoxy-4-propylbenzenesulfonic acid (CID 90329944) is 2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-3,6-dimethoxy-4-propylbenzenesulfonic acid.
What is the SMILES notation for 2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-3,6-dimethoxy-4-propylbenzenesulfonic acid?
The canonical SMILES for 2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-3,6-dimethoxy-4-propylbenzenesulfonic acid is CCCc1c(O)c(OC)c(S(=O)(=O)O)c(C(C(C)(C)CC(C)C)C(C)(C)CC(C)(C)C)c1OC.
What is the InChIKey of 2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-3,6-dimethoxy-4-propylbenzenesulfonic acid?
The InChIKey is ACYUPXIYLSSTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O6S/c1-13-14-18-20(28)22(33-12)23(34(29,30)31)19(21(18)32-11)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 2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-3,6-dimethoxy-4-propylbenzenesulfonic acid?
2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-3,6-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 2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-3,6-dimethoxy-4-propylbenzenesulfonic acid is sourced from PubChem (CID 90329944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).