2-methyl-3,4,5,6-tetra(propan-2-yl)naphthalene-1-sulfonic acid

C23H34O3S — CID 20509039

IUPAC2-methyl-3,4,5,6-tetra(propan-2-yl)naphthalene-1-sulfonic acid
SMILESCc1c(C(C)C)c(C(C)C)c2c(C(C)C)c(C(C)C)ccc2c1S(=O)(=O)O
InChIInChI=1S/C23H34O3S/c1-12(2)17-10-11-18-22(20(17)14(5)6)21(15(7)8)19(13(3)4)16(9)23(18)27(24,25)26/h10-15H,1-9H3,(H,24,25,26)
InChIKeyODXHNZFWFYKHGS-UHFFFAOYSA-N
MW390.59 g/mol
LogP6.89
Rot. Bonds5

About 2-methyl-3,4,5,6-tetra(propan-2-yl)naphthalene-1-sulfonic acid

2-methyl-3,4,5,6-tetra(propan-2-yl)naphthalene-1-sulfonic acid (PubChem CID 20509039) has the molecular formula C23H34O3S and a molecular weight of 390.59 g/mol. Its IUPAC name is 2-methyl-3,4,5,6-tetra(propan-2-yl)naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name2-methyl-3,4,5,6-tetra(propan-2-yl)naphthalene-1-sulfonic acid
PubChem CID20509039
Molecular FormulaC23H34O3S
Molecular Weight390.59 g/mol
Exact Mass390.22
IUPAC Name2-methyl-3,4,5,6-tetra(propan-2-yl)naphthalene-1-sulfonic acid
SMILESCc1c(C(C)C)c(C(C)C)c2c(C(C)C)c(C(C)C)ccc2c1S(=O)(=O)O
InChIInChI=1S/C23H34O3S/c1-12(2)17-10-11-18-22(20(17)14(5)6)21(15(7)8)19(13(3)4)16(9)23(18)27(24,25)26/h10-15H,1-9H3,(H,24,25,26)
InChIKeyODXHNZFWFYKHGS-UHFFFAOYSA-N
XLogP6.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.59
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-methyl-3,4,5,6-tetra(propan-2-yl)naphthalene-1-sulfonic acid?
The IUPAC name of 2-methyl-3,4,5,6-tetra(propan-2-yl)naphthalene-1-sulfonic acid (CID 20509039) is 2-methyl-3,4,5,6-tetra(propan-2-yl)naphthalene-1-sulfonic acid.
What is the SMILES notation for 2-methyl-3,4,5,6-tetra(propan-2-yl)naphthalene-1-sulfonic acid?
The canonical SMILES for 2-methyl-3,4,5,6-tetra(propan-2-yl)naphthalene-1-sulfonic acid is Cc1c(C(C)C)c(C(C)C)c2c(C(C)C)c(C(C)C)ccc2c1S(=O)(=O)O.
What is the InChIKey of 2-methyl-3,4,5,6-tetra(propan-2-yl)naphthalene-1-sulfonic acid?
The InChIKey is ODXHNZFWFYKHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O3S/c1-12(2)17-10-11-18-22(20(17)14(5)6)21(15(7)8)19(13(3)4)16(9)23(18)27(24,25)26/h10-15H,1-9H3,(H,24,25,26).
What are the key properties of 2-methyl-3,4,5,6-tetra(propan-2-yl)naphthalene-1-sulfonic acid?
2-methyl-3,4,5,6-tetra(propan-2-yl)naphthalene-1-sulfonic acid has a molecular weight of 390.59 g/mol, XLogP of 6.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,4,5,6-tetra(propan-2-yl)naphthalene-1-sulfonic acid is sourced from PubChem (CID 20509039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).