7-methyl-2,4-di(propan-2-yl)naphthalene-1-sulfonic acid

C17H22O3S — CID 58734536

IUPAC7-methyl-2,4-di(propan-2-yl)naphthalene-1-sulfonic acid
SMILESCc1ccc2c(C(C)C)cc(C(C)C)c(S(=O)(=O)O)c2c1
InChIInChI=1S/C17H22O3S/c1-10(2)14-9-15(11(3)4)17(21(18,19)20)16-8-12(5)6-7-13(14)16/h6-11H,1-5H3,(H,18,19,20)
InChIKeyRDSAQHOOKOVKJA-UHFFFAOYSA-N
MW306.43 g/mol
LogP4.64
Rot. Bonds3

About 7-methyl-2,4-di(propan-2-yl)naphthalene-1-sulfonic acid

7-methyl-2,4-di(propan-2-yl)naphthalene-1-sulfonic acid (PubChem CID 58734536) has the molecular formula C17H22O3S and a molecular weight of 306.43 g/mol. Its IUPAC name is 7-methyl-2,4-di(propan-2-yl)naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name7-methyl-2,4-di(propan-2-yl)naphthalene-1-sulfonic acid
PubChem CID58734536
Molecular FormulaC17H22O3S
Molecular Weight306.43 g/mol
Exact Mass306.13
IUPAC Name7-methyl-2,4-di(propan-2-yl)naphthalene-1-sulfonic acid
SMILESCc1ccc2c(C(C)C)cc(C(C)C)c(S(=O)(=O)O)c2c1
InChIInChI=1S/C17H22O3S/c1-10(2)14-9-15(11(3)4)17(21(18,19)20)16-8-12(5)6-7-13(14)16/h6-11H,1-5H3,(H,18,19,20)
InChIKeyRDSAQHOOKOVKJA-UHFFFAOYSA-N
XLogP4.64
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 54.64
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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Related Compounds

4-hydroxy-2,6-di(propan-2-yl)benzenesulfonic acid
CID 88917427
3-methylsulfonyl-2,4,6-tri(propan-2-yl)benzenesulfonic acid
CID 59746028
2-amino-6-methylnaphthalene-1-sulfonic acid
CID 18729054
2,6-di(propan-2-yl)benzenesulfonic acid
CID 18935127
2-tert-butyl-1,7-dimethyl-4-propan-2-ylnaphthalene
CID 171579039
2-methyl-3,4,5,6-tetra(propan-2-yl)naphthalene-1-sulfonic acid
CID 20509039
4-methyl-1-(4-methyl-2-propan-2-ylphenyl)sulfonyl-2-propan-2-ylbenzene
CID 54063332
1,6-dimethyl-4-propan-2-ylnaphthalene
CID 10225
2-(1-hydroxyethyl)-5-methylbenzenesulfonic acid
CID 141431944
4-methyl-1-(4-methyl-2-propan-2-ylphenyl)-2-propan-2-ylbenzene
CID 20697925
2-amino-3-methyl-6-propan-2-ylbenzenesulfonic acid
CID 154362313
3-propan-2-ylbenzene-1,2-disulfonic acid
CID 21149752

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2,4-di(propan-2-yl)naphthalene-1-sulfonic acid?
The IUPAC name of 7-methyl-2,4-di(propan-2-yl)naphthalene-1-sulfonic acid (CID 58734536) is 7-methyl-2,4-di(propan-2-yl)naphthalene-1-sulfonic acid.
What is the SMILES notation for 7-methyl-2,4-di(propan-2-yl)naphthalene-1-sulfonic acid?
The canonical SMILES for 7-methyl-2,4-di(propan-2-yl)naphthalene-1-sulfonic acid is Cc1ccc2c(C(C)C)cc(C(C)C)c(S(=O)(=O)O)c2c1.
What is the InChIKey of 7-methyl-2,4-di(propan-2-yl)naphthalene-1-sulfonic acid?
The InChIKey is RDSAQHOOKOVKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3S/c1-10(2)14-9-15(11(3)4)17(21(18,19)20)16-8-12(5)6-7-13(14)16/h6-11H,1-5H3,(H,18,19,20).
What are the key properties of 7-methyl-2,4-di(propan-2-yl)naphthalene-1-sulfonic acid?
7-methyl-2,4-di(propan-2-yl)naphthalene-1-sulfonic acid has a molecular weight of 306.43 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2,4-di(propan-2-yl)naphthalene-1-sulfonic acid is sourced from PubChem (CID 58734536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).