4,5,6-trimethylnaphthalene-1-sulfonic acid

C13H14O3S — CID 54551702

IUPAC4,5,6-trimethylnaphthalene-1-sulfonic acid
SMILESCc1ccc2c(S(=O)(=O)O)ccc(C)c2c1C
InChIInChI=1S/C13H14O3S/c1-8-4-6-11-12(17(14,15)16)7-5-9(2)13(11)10(8)3/h4-7H,1-3H3,(H,14,15,16)
InChIKeyZKIZIUMXFCQJPB-UHFFFAOYSA-N
MW250.32 g/mol
LogP3.01
Rot. Bonds1

About 4,5,6-trimethylnaphthalene-1-sulfonic acid

4,5,6-trimethylnaphthalene-1-sulfonic acid (PubChem CID 54551702) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is 4,5,6-trimethylnaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4,5,6-trimethylnaphthalene-1-sulfonic acid
PubChem CID54551702
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Name4,5,6-trimethylnaphthalene-1-sulfonic acid
SMILESCc1ccc2c(S(=O)(=O)O)ccc(C)c2c1C
InChIInChI=1S/C13H14O3S/c1-8-4-6-11-12(17(14,15)16)7-5-9(2)13(11)10(8)3/h4-7H,1-3H3,(H,14,15,16)
InChIKeyZKIZIUMXFCQJPB-UHFFFAOYSA-N
XLogP3.01
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 53.01
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

2,3-dimethyl-6-sulfobenzoic acid
CID 53400818
disodium;hydride;perylene-3,10-disulfonic acid
CID 173363289
perylene-3,4,9,10-tetrasulfonic acid
CID 101082081
2,3-dimethylbenzenesulfonic acid;hydrobromide
CID 174797695
CID 173308144
CID 173308144
8-hydroxypyrene-1-sulfonic acid
CID 87461805
2-hydroxy-3-methoxy-4-methylbenzenesulfonic acid
CID 21026705
ethene;pyrene-1-sulfonic acid
CID 157123261
3-amino-4-methyl-2-sulfanylbenzenesulfonic acid
CID 20504766
4-hydroxy-2,3-dimethylbenzenesulfonic acid
CID 3020229
azane;3,4-dimethyl-2-nonylbenzenesulfonic acid
CID 173344660
5-[(4-ethoxy-5-methylnaphthalen-1-yl)methyl]-4-methylnaphthalene-1-sulfonic acid
CID 140915815

Frequently Asked Questions

What is the IUPAC name of 4,5,6-trimethylnaphthalene-1-sulfonic acid?
The IUPAC name of 4,5,6-trimethylnaphthalene-1-sulfonic acid (CID 54551702) is 4,5,6-trimethylnaphthalene-1-sulfonic acid.
What is the SMILES notation for 4,5,6-trimethylnaphthalene-1-sulfonic acid?
The canonical SMILES for 4,5,6-trimethylnaphthalene-1-sulfonic acid is Cc1ccc2c(S(=O)(=O)O)ccc(C)c2c1C.
What is the InChIKey of 4,5,6-trimethylnaphthalene-1-sulfonic acid?
The InChIKey is ZKIZIUMXFCQJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S/c1-8-4-6-11-12(17(14,15)16)7-5-9(2)13(11)10(8)3/h4-7H,1-3H3,(H,14,15,16).
What are the key properties of 4,5,6-trimethylnaphthalene-1-sulfonic acid?
4,5,6-trimethylnaphthalene-1-sulfonic acid has a molecular weight of 250.32 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trimethylnaphthalene-1-sulfonic acid is sourced from PubChem (CID 54551702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).