3-hydroxy-6-methyl-2-(3,7,11,15-tetramethylhexadecyl)benzenesulfonic acid

C27H48O4S — CID 88699237

IUPAC3-hydroxy-6-methyl-2-(3,7,11,15-tetramethylhexadecyl)benzenesulfonic acid
SMILESCc1ccc(O)c(CCC(C)CCCC(C)CCCC(C)CCCC(C)C)c1S(=O)(=O)O
InChIInChI=1S/C27H48O4S/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-18-25-26(28)19-17-24(6)27(25)32(29,30)31/h17,19-23,28H,7-16,18H2,1-6H3,(H,29,30,31)
InChIKeyBFJNDGRDKYGTIC-UHFFFAOYSA-N
MW468.74 g/mol
LogP7.96
Rot. Bonds16

About 3-hydroxy-6-methyl-2-(3,7,11,15-tetramethylhexadecyl)benzenesulfonic acid

3-hydroxy-6-methyl-2-(3,7,11,15-tetramethylhexadecyl)benzenesulfonic acid (PubChem CID 88699237) has the molecular formula C27H48O4S and a molecular weight of 468.74 g/mol. Its IUPAC name is 3-hydroxy-6-methyl-2-(3,7,11,15-tetramethylhexadecyl)benzenesulfonic acid.

Molecular Properties

Compound Name3-hydroxy-6-methyl-2-(3,7,11,15-tetramethylhexadecyl)benzenesulfonic acid
PubChem CID88699237
Molecular FormulaC27H48O4S
Molecular Weight468.74 g/mol
Exact Mass468.33
IUPAC Name3-hydroxy-6-methyl-2-(3,7,11,15-tetramethylhexadecyl)benzenesulfonic acid
SMILESCc1ccc(O)c(CCC(C)CCCC(C)CCCC(C)CCCC(C)C)c1S(=O)(=O)O
InChIInChI=1S/C27H48O4S/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-18-25-26(28)19-17-24(6)27(25)32(29,30)31/h17,19-23,28H,7-16,18H2,1-6H3,(H,29,30,31)
InChIKeyBFJNDGRDKYGTIC-UHFFFAOYSA-N
XLogP7.96
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.74
LogP ≤ 57.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-hydroxy-6-methyl-2-(3,7,11,15-tetramethylhexadecyl)benzenesulfonic acid?
The IUPAC name of 3-hydroxy-6-methyl-2-(3,7,11,15-tetramethylhexadecyl)benzenesulfonic acid (CID 88699237) is 3-hydroxy-6-methyl-2-(3,7,11,15-tetramethylhexadecyl)benzenesulfonic acid.
What is the SMILES notation for 3-hydroxy-6-methyl-2-(3,7,11,15-tetramethylhexadecyl)benzenesulfonic acid?
The canonical SMILES for 3-hydroxy-6-methyl-2-(3,7,11,15-tetramethylhexadecyl)benzenesulfonic acid is Cc1ccc(O)c(CCC(C)CCCC(C)CCCC(C)CCCC(C)C)c1S(=O)(=O)O.
What is the InChIKey of 3-hydroxy-6-methyl-2-(3,7,11,15-tetramethylhexadecyl)benzenesulfonic acid?
The InChIKey is BFJNDGRDKYGTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O4S/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-18-25-26(28)19-17-24(6)27(25)32(29,30)31/h17,19-23,28H,7-16,18H2,1-6H3,(H,29,30,31).
What are the key properties of 3-hydroxy-6-methyl-2-(3,7,11,15-tetramethylhexadecyl)benzenesulfonic acid?
3-hydroxy-6-methyl-2-(3,7,11,15-tetramethylhexadecyl)benzenesulfonic acid has a molecular weight of 468.74 g/mol, XLogP of 7.96, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-methyl-2-(3,7,11,15-tetramethylhexadecyl)benzenesulfonic acid is sourced from PubChem (CID 88699237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).