3-methyl-7-[(6-methyl-8-sulfonaphthalen-2-yl)methyl]naphthalene-1-sulfonic acid

C23H20O6S2 — CID 102104390

IUPAC3-methyl-7-[(6-methyl-8-sulfonaphthalen-2-yl)methyl]naphthalene-1-sulfonic acid
SMILESCc1cc(S(=O)(=O)O)c2cc(Cc3ccc4cc(C)cc(S(=O)(=O)O)c4c3)ccc2c1
InChIInChI=1S/C23H20O6S2/c1-14-7-18-5-3-16(12-20(18)22(9-14)30(24,25)26)11-17-4-6-19-8-15(2)10-23(21(19)13-17)31(27,28)29/h3-10,12-13H,11H2,1-2H3,(H,24,25,26)(H,27,28,29)
InChIKeyFOANKUBSXKWJAJ-UHFFFAOYSA-N
MW456.54 g/mol
LogP4.69
Rot. Bonds4

About 3-methyl-7-[(6-methyl-8-sulfonaphthalen-2-yl)methyl]naphthalene-1-sulfonic acid

3-methyl-7-[(6-methyl-8-sulfonaphthalen-2-yl)methyl]naphthalene-1-sulfonic acid (PubChem CID 102104390) has the molecular formula C23H20O6S2 and a molecular weight of 456.54 g/mol. Its IUPAC name is 3-methyl-7-[(6-methyl-8-sulfonaphthalen-2-yl)methyl]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name3-methyl-7-[(6-methyl-8-sulfonaphthalen-2-yl)methyl]naphthalene-1-sulfonic acid
PubChem CID102104390
Molecular FormulaC23H20O6S2
Molecular Weight456.54 g/mol
Exact Mass456.07
IUPAC Name3-methyl-7-[(6-methyl-8-sulfonaphthalen-2-yl)methyl]naphthalene-1-sulfonic acid
SMILESCc1cc(S(=O)(=O)O)c2cc(Cc3ccc4cc(C)cc(S(=O)(=O)O)c4c3)ccc2c1
InChIInChI=1S/C23H20O6S2/c1-14-7-18-5-3-16(12-20(18)22(9-14)30(24,25)26)11-17-4-6-19-8-15(2)10-23(21(19)13-17)31(27,28)29/h3-10,12-13H,11H2,1-2H3,(H,24,25,26)(H,27,28,29)
InChIKeyFOANKUBSXKWJAJ-UHFFFAOYSA-N
XLogP4.69
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.69
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

sodium;3,7-dimethylnaphthalene-1-sulfonic acid;hydride
CID 173399214
7-iodo-3-methylnaphthalene-1-sulfonic acid
CID 90369019
7-hydrazinyl-3-methylnaphthalene-1-sulfonic acid
CID 167553927
3,7-di(tetradecyl)naphthalene-1-sulfonic acid
CID 101319195
1,7-dimethylnaphthalene-2-sulfonic acid
CID 101323785
3,5-dimethylnaphthalene-1-sulfonic acid
CID 54368357
3,6-dipropylnaphthalene-1-sulfonic acid
CID 101322452
2,6-bis[(4-methylphenyl)methyl]naphthalene
CID 58774647
2,7-diethylnaphthalene-1-sulfonic acid
CID 101322406
2,5-dimethylbenzenesulfonic acid;ethane
CID 144520700
2,5-dimethylbenzenesulfonic acid;methane
CID 160542047
2,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174425760

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[(6-methyl-8-sulfonaphthalen-2-yl)methyl]naphthalene-1-sulfonic acid?
The IUPAC name of 3-methyl-7-[(6-methyl-8-sulfonaphthalen-2-yl)methyl]naphthalene-1-sulfonic acid (CID 102104390) is 3-methyl-7-[(6-methyl-8-sulfonaphthalen-2-yl)methyl]naphthalene-1-sulfonic acid.
What is the SMILES notation for 3-methyl-7-[(6-methyl-8-sulfonaphthalen-2-yl)methyl]naphthalene-1-sulfonic acid?
The canonical SMILES for 3-methyl-7-[(6-methyl-8-sulfonaphthalen-2-yl)methyl]naphthalene-1-sulfonic acid is Cc1cc(S(=O)(=O)O)c2cc(Cc3ccc4cc(C)cc(S(=O)(=O)O)c4c3)ccc2c1.
What is the InChIKey of 3-methyl-7-[(6-methyl-8-sulfonaphthalen-2-yl)methyl]naphthalene-1-sulfonic acid?
The InChIKey is FOANKUBSXKWJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O6S2/c1-14-7-18-5-3-16(12-20(18)22(9-14)30(24,25)26)11-17-4-6-19-8-15(2)10-23(21(19)13-17)31(27,28)29/h3-10,12-13H,11H2,1-2H3,(H,24,25,26)(H,27,28,29).
What are the key properties of 3-methyl-7-[(6-methyl-8-sulfonaphthalen-2-yl)methyl]naphthalene-1-sulfonic acid?
3-methyl-7-[(6-methyl-8-sulfonaphthalen-2-yl)methyl]naphthalene-1-sulfonic acid has a molecular weight of 456.54 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[(6-methyl-8-sulfonaphthalen-2-yl)methyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 102104390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).