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

C26H46O5S — CID 144675842

IUPAC3-ethyl-2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-6-methoxy-4-methylbenzenesulfonic acid
SMILESCCc1c(C)c(O)c(OC)c(S(=O)(=O)O)c1C(C(C)(C)CC(C)C)C(C)(C)CC(C)(C)C
InChIInChI=1S/C26H46O5S/c1-13-18-17(4)20(27)21(31-12)22(32(28,29)30)19(18)23(25(8,9)14-16(2)3)26(10,11)15-24(5,6)7/h16,23,27H,13-15H2,1-12H3,(H,28,29,30)
InChIKeyFMHKJSDSHNMDMD-UHFFFAOYSA-N
MW470.72 g/mol
LogP7.14
Rot. Bonds9

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

3-ethyl-2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-6-methoxy-4-methylbenzenesulfonic acid (PubChem CID 144675842) has the molecular formula C26H46O5S and a molecular weight of 470.72 g/mol. Its IUPAC name is 3-ethyl-2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-6-methoxy-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-ethyl-2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-6-methoxy-4-methylbenzenesulfonic acid
PubChem CID144675842
Molecular FormulaC26H46O5S
Molecular Weight470.72 g/mol
Exact Mass470.31
IUPAC Name3-ethyl-2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-6-methoxy-4-methylbenzenesulfonic acid
SMILESCCc1c(C)c(O)c(OC)c(S(=O)(=O)O)c1C(C(C)(C)CC(C)C)C(C)(C)CC(C)(C)C
InChIInChI=1S/C26H46O5S/c1-13-18-17(4)20(27)21(31-12)22(32(28,29)30)19(18)23(25(8,9)14-16(2)3)26(10,11)15-24(5,6)7/h16,23,27H,13-15H2,1-12H3,(H,28,29,30)
InChIKeyFMHKJSDSHNMDMD-UHFFFAOYSA-N
XLogP7.14
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.72
LogP ≤ 57.14
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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Related Compounds

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
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
2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-3,4-dimethoxy-6-methylbenzenesulfonic acid
CID 90329927
2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-4-hydroxy-5-methoxy-3-methyl-6-propylbenzenesulfonic acid
CID 144675802
2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-3,6-dimethoxy-4-propylbenzenesulfonic acid
CID 90329944
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
3-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-2,6-dimethoxy-4-propylbenzenesulfonic acid
CID 90329859
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 3-ethyl-2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-6-methoxy-4-methylbenzenesulfonic acid?
The IUPAC name of 3-ethyl-2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-6-methoxy-4-methylbenzenesulfonic acid (CID 144675842) is 3-ethyl-2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-6-methoxy-4-methylbenzenesulfonic acid.
What is the SMILES notation for 3-ethyl-2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-6-methoxy-4-methylbenzenesulfonic acid?
The canonical SMILES for 3-ethyl-2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-6-methoxy-4-methylbenzenesulfonic acid is CCc1c(C)c(O)c(OC)c(S(=O)(=O)O)c1C(C(C)(C)CC(C)C)C(C)(C)CC(C)(C)C.
What is the InChIKey of 3-ethyl-2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-6-methoxy-4-methylbenzenesulfonic acid?
The InChIKey is FMHKJSDSHNMDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O5S/c1-13-18-17(4)20(27)21(31-12)22(32(28,29)30)19(18)23(25(8,9)14-16(2)3)26(10,11)15-24(5,6)7/h16,23,27H,13-15H2,1-12H3,(H,28,29,30).
What are the key properties of 3-ethyl-2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-6-methoxy-4-methylbenzenesulfonic acid?
3-ethyl-2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-6-methoxy-4-methylbenzenesulfonic acid has a molecular weight of 470.72 g/mol, XLogP of 7.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-6-methoxy-4-methylbenzenesulfonic acid is sourced from PubChem (CID 144675842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).