3,4,5-trimethylnaphthalene-2,7-disulfonic acid

C13H14O6S2 — CID 123315642

IUPAC3,4,5-trimethylnaphthalene-2,7-disulfonic acid
SMILESCc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(C)c2c1C
InChIInChI=1S/C13H14O6S2/c1-7-4-11(20(14,15)16)5-10-6-12(21(17,18)19)8(2)9(3)13(7)10/h4-6H,1-3H3,(H,14,15,16)(H,17,18,19)
InChIKeyGJKCMNIBQDONAH-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.26
Rot. Bonds2

About 3,4,5-trimethylnaphthalene-2,7-disulfonic acid

3,4,5-trimethylnaphthalene-2,7-disulfonic acid (PubChem CID 123315642) has the molecular formula C13H14O6S2 and a molecular weight of 330.38 g/mol. Its IUPAC name is 3,4,5-trimethylnaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name3,4,5-trimethylnaphthalene-2,7-disulfonic acid
PubChem CID123315642
Molecular FormulaC13H14O6S2
Molecular Weight330.38 g/mol
Exact Mass330.02
IUPAC Name3,4,5-trimethylnaphthalene-2,7-disulfonic acid
SMILESCc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(C)c2c1C
InChIInChI=1S/C13H14O6S2/c1-7-4-11(20(14,15)16)5-10-6-12(21(17,18)19)8(2)9(3)13(7)10/h4-6H,1-3H3,(H,14,15,16)(H,17,18,19)
InChIKeyGJKCMNIBQDONAH-UHFFFAOYSA-N
XLogP2.26
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.26
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

4-methylnaphthalene-2-sulfonic acid
CID 15706019
4-amino-5-hydroxy-3,6,7-trimethylnaphthalene-2-sulfonic acid
CID 22942497
Chromotropic acid sodium salt
CID 88518702
4-amino-2,3,5-trimethylbenzenesulfonic acid
CID 23146132
5-methyl-4-(methylamino)benzene-1,3-disulfonic acid
CID 123727868
3-hydroxy-4-methylnaphthalene-2,7-disulfonic acid
CID 20736921
4-methyl-6-(methylamino)naphthalene-2-sulfonic acid
CID 54239227
4-methyl-5-sulfinobenzene-1,3-disulfonic acid
CID 23591716
3,3-ditert-butyl-2,4-dioxa-3-silatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-7,11-disulfonic acid
CID 10744121
6-methyl-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid
CID 21363114
4-methoxy-3,5-dimethylbenzenesulfonic acid
CID 13356603
naphthalene-2,3,6-trisulfonic acid
CID 42609669

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethylnaphthalene-2,7-disulfonic acid?
The IUPAC name of 3,4,5-trimethylnaphthalene-2,7-disulfonic acid (CID 123315642) is 3,4,5-trimethylnaphthalene-2,7-disulfonic acid.
What is the SMILES notation for 3,4,5-trimethylnaphthalene-2,7-disulfonic acid?
The canonical SMILES for 3,4,5-trimethylnaphthalene-2,7-disulfonic acid is Cc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(C)c2c1C.
What is the InChIKey of 3,4,5-trimethylnaphthalene-2,7-disulfonic acid?
The InChIKey is GJKCMNIBQDONAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O6S2/c1-7-4-11(20(14,15)16)5-10-6-12(21(17,18)19)8(2)9(3)13(7)10/h4-6H,1-3H3,(H,14,15,16)(H,17,18,19).
What are the key properties of 3,4,5-trimethylnaphthalene-2,7-disulfonic acid?
3,4,5-trimethylnaphthalene-2,7-disulfonic acid has a molecular weight of 330.38 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethylnaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 123315642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).