1,4-dimethylnaphthalene;1,6-dimethylnaphthalene;2,5-dimethylnaphthalene-1-sulfonic acid;2,6-dimethylnaphthalene-1-sulfonic acid;3,7-dimethylnaphthalene-1-sulfonic acid;4,6-dimethylnaphthalene-2-sulfonic acid

C72H72O12S4 — CID 91343794

IUPAC1,4-dimethylnaphthalene;1,6-dimethylnaphthalene;2,5-dimethylnaphthalene-1-sulfonic acid;2,6-dimethylnaphthalene-1-sulfonic acid;3,7-dimethylnaphthalene-1-sulfonic acid;4,6-dimethylnaphthalene-2-sulfonic acid
SMILESCc1cc(S(=O)(=O)O)c2cc(C)ccc2c1.Cc1ccc(C)c2ccccc12.Cc1ccc2c(C)cccc2c1.Cc1ccc2c(C)cccc2c1S(=O)(=O)O.Cc1ccc2c(S(=O)(=O)O)c(C)ccc2c1.Cc1ccc2cc(S(=O)(=O)O)cc(C)c2c1
InChIInChI=1S/4C12H12O3S.2C12H12/c1-8-3-6-11-10(7-8)5-4-9(2)12(11)16(13,14)15;1-8-3-4-10-5-9(2)7-12(11(10)6-8)16(13,14)15;1-8-3-4-10-7-11(16(13,14)15)6-9(2)12(10)5-8;1-8-4-3-5-11-10(8)7-6-9(2)12(11)16(13,14)15;1-9-6-7-12-10(2)4-3-5-11(12)8-9;1-9-7-8-10(2)12-6-4-3-5-11(9)12/h4*3-7H,1-2H3,(H,13,14,15);2*3-8H,1-2H3
InChIKeyINTIAIMZNGGGMY-UHFFFAOYSA-N
MW1257.62 g/mol
LogP17.73
Rot. Bonds4

About 1,4-dimethylnaphthalene;1,6-dimethylnaphthalene;2,5-dimethylnaphthalene-1-sulfonic acid;2,6-dimethylnaphthalene-1-sulfonic acid;3,7-dimethylnaphthalene-1-sulfonic acid;4,6-dimethylnaphthalene-2-sulfonic acid

1,4-dimethylnaphthalene;1,6-dimethylnaphthalene;2,5-dimethylnaphthalene-1-sulfonic acid;2,6-dimethylnaphthalene-1-sulfonic acid;3,7-dimethylnaphthalene-1-sulfonic acid;4,6-dimethylnaphthalene-2-sulfonic acid (PubChem CID 91343794) has the molecular formula C72H72O12S4 and a molecular weight of 1257.62 g/mol. Its IUPAC name is 1,4-dimethylnaphthalene;1,6-dimethylnaphthalene;2,5-dimethylnaphthalene-1-sulfonic acid;2,6-dimethylnaphthalene-1-sulfonic acid;3,7-dimethylnaphthalene-1-sulfonic acid;4,6-dimethylnaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name1,4-dimethylnaphthalene;1,6-dimethylnaphthalene;2,5-dimethylnaphthalene-1-sulfonic acid;2,6-dimethylnaphthalene-1-sulfonic acid;3,7-dimethylnaphthalene-1-sulfonic acid;4,6-dimethylnaphthalene-2-sulfonic acid
PubChem CID91343794
Molecular FormulaC72H72O12S4
Molecular Weight1257.62 g/mol
Exact Mass1256.39
IUPAC Name1,4-dimethylnaphthalene;1,6-dimethylnaphthalene;2,5-dimethylnaphthalene-1-sulfonic acid;2,6-dimethylnaphthalene-1-sulfonic acid;3,7-dimethylnaphthalene-1-sulfonic acid;4,6-dimethylnaphthalene-2-sulfonic acid
SMILESCc1cc(S(=O)(=O)O)c2cc(C)ccc2c1.Cc1ccc(C)c2ccccc12.Cc1ccc2c(C)cccc2c1.Cc1ccc2c(C)cccc2c1S(=O)(=O)O.Cc1ccc2c(S(=O)(=O)O)c(C)ccc2c1.Cc1ccc2cc(S(=O)(=O)O)cc(C)c2c1
InChIInChI=1S/4C12H12O3S.2C12H12/c1-8-3-6-11-10(7-8)5-4-9(2)12(11)16(13,14)15;1-8-3-4-10-5-9(2)7-12(11(10)6-8)16(13,14)15;1-8-3-4-10-7-11(16(13,14)15)6-9(2)12(10)5-8;1-8-4-3-5-11-10(8)7-6-9(2)12(11)16(13,14)15;1-9-6-7-12-10(2)4-3-5-11(12)8-9;1-9-7-8-10(2)12-6-4-3-5-11(9)12/h4*3-7H,1-2H3,(H,13,14,15);2*3-8H,1-2H3
InChIKeyINTIAIMZNGGGMY-UHFFFAOYSA-N
XLogP17.73
TPSA217.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001257.62
LogP ≤ 517.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,4-dimethylnaphthalene;1,6-dimethylnaphthalene;2,5-dimethylnaphthalene-1-sulfonic acid;2,6-dimethylnaphthalene-1-sulfonic acid;3,7-dimethylnaphthalene-1-sulfonic acid;4,6-dimethylnaphthalene-2-sulfonic acid with MolForge

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Related Compounds

Tetrasodium 1,3,6,8-pyrenetetrasulfonate
CID 101082
(mu-((3,3'-Methylenebis(2-naphthalenesulfonato-kappaO))(2-)))diphenyldimercury
CID 16683105
Dinonylnaphthalenesulfonic acid
CID 93829
Naphthalenedisulfonic acid, dinonyl-
CID 108907
Naphthalenesulfonic acid, dinonyl-, barium salt (2:1)
CID 160104
Naphthalenesulfonic acid, dinonyl-, zinc salt (2:1)
CID 18401379
2-Anthracenesulfonic acid
CID 3014880
Naphthalenesulfonic acid, dinonyl-, magnesium salt (2:1)
CID 168746
Calcium bis(dinonylnaphthalenesulphonate)
CID 19787549
1,3,6,8-Pyrenetetrasulfonic acid
CID 81017
Naphthalenesulfonic acid, bis(1-methylethyl)-
CID 120039
Methargen
CID 35723

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylnaphthalene;1,6-dimethylnaphthalene;2,5-dimethylnaphthalene-1-sulfonic acid;2,6-dimethylnaphthalene-1-sulfonic acid;3,7-dimethylnaphthalene-1-sulfonic acid;4,6-dimethylnaphthalene-2-sulfonic acid?
The IUPAC name of 1,4-dimethylnaphthalene;1,6-dimethylnaphthalene;2,5-dimethylnaphthalene-1-sulfonic acid;2,6-dimethylnaphthalene-1-sulfonic acid;3,7-dimethylnaphthalene-1-sulfonic acid;4,6-dimethylnaphthalene-2-sulfonic acid (CID 91343794) is 1,4-dimethylnaphthalene;1,6-dimethylnaphthalene;2,5-dimethylnaphthalene-1-sulfonic acid;2,6-dimethylnaphthalene-1-sulfonic acid;3,7-dimethylnaphthalene-1-sulfonic acid;4,6-dimethylnaphthalene-2-sulfonic acid.
What is the SMILES notation for 1,4-dimethylnaphthalene;1,6-dimethylnaphthalene;2,5-dimethylnaphthalene-1-sulfonic acid;2,6-dimethylnaphthalene-1-sulfonic acid;3,7-dimethylnaphthalene-1-sulfonic acid;4,6-dimethylnaphthalene-2-sulfonic acid?
The canonical SMILES for 1,4-dimethylnaphthalene;1,6-dimethylnaphthalene;2,5-dimethylnaphthalene-1-sulfonic acid;2,6-dimethylnaphthalene-1-sulfonic acid;3,7-dimethylnaphthalene-1-sulfonic acid;4,6-dimethylnaphthalene-2-sulfonic acid is Cc1cc(S(=O)(=O)O)c2cc(C)ccc2c1.Cc1ccc(C)c2ccccc12.Cc1ccc2c(C)cccc2c1.Cc1ccc2c(C)cccc2c1S(=O)(=O)O.Cc1ccc2c(S(=O)(=O)O)c(C)ccc2c1.Cc1ccc2cc(S(=O)(=O)O)cc(C)c2c1.
What is the InChIKey of 1,4-dimethylnaphthalene;1,6-dimethylnaphthalene;2,5-dimethylnaphthalene-1-sulfonic acid;2,6-dimethylnaphthalene-1-sulfonic acid;3,7-dimethylnaphthalene-1-sulfonic acid;4,6-dimethylnaphthalene-2-sulfonic acid?
The InChIKey is INTIAIMZNGGGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/4C12H12O3S.2C12H12/c1-8-3-6-11-10(7-8)5-4-9(2)12(11)16(13,14)15;1-8-3-4-10-5-9(2)7-12(11(10)6-8)16(13,14)15;1-8-3-4-10-7-11(16(13,14)15)6-9(2)12(10)5-8;1-8-4-3-5-11-10(8)7-6-9(2)12(11)16(13,14)15;1-9-6-7-12-10(2)4-3-5-11(12)8-9;1-9-7-8-10(2)12-6-4-3-5-11(9)12/h4*3-7H,1-2H3,(H,13,14,15);2*3-8H,1-2H3.
What are the key properties of 1,4-dimethylnaphthalene;1,6-dimethylnaphthalene;2,5-dimethylnaphthalene-1-sulfonic acid;2,6-dimethylnaphthalene-1-sulfonic acid;3,7-dimethylnaphthalene-1-sulfonic acid;4,6-dimethylnaphthalene-2-sulfonic acid?
1,4-dimethylnaphthalene;1,6-dimethylnaphthalene;2,5-dimethylnaphthalene-1-sulfonic acid;2,6-dimethylnaphthalene-1-sulfonic acid;3,7-dimethylnaphthalene-1-sulfonic acid;4,6-dimethylnaphthalene-2-sulfonic acid has a molecular weight of 1257.62 g/mol, XLogP of 17.73, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylnaphthalene;1,6-dimethylnaphthalene;2,5-dimethylnaphthalene-1-sulfonic acid;2,6-dimethylnaphthalene-1-sulfonic acid;3,7-dimethylnaphthalene-1-sulfonic acid;4,6-dimethylnaphthalene-2-sulfonic acid is sourced from PubChem (CID 91343794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).