4,5-dihydroxy-3,6-dimethyl-7-sulfanylnaphthalene-1-sulfonic acid

C12H12O5S2 — CID 163759668

IUPAC4,5-dihydroxy-3,6-dimethyl-7-sulfanylnaphthalene-1-sulfonic acid
SMILESCc1cc(S(=O)(=O)O)c2cc(S)c(C)c(O)c2c1O
InChIInChI=1S/C12H12O5S2/c1-5-3-9(19(15,16)17)7-4-8(18)6(2)12(14)10(7)11(5)13/h3-4,13-14,18H,1-2H3,(H,15,16,17)
InChIKeyLXCJDYVYDQRHFL-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.40
Rot. Bonds1

About 4,5-dihydroxy-3,6-dimethyl-7-sulfanylnaphthalene-1-sulfonic acid

4,5-dihydroxy-3,6-dimethyl-7-sulfanylnaphthalene-1-sulfonic acid (PubChem CID 163759668) has the molecular formula C12H12O5S2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 4,5-dihydroxy-3,6-dimethyl-7-sulfanylnaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4,5-dihydroxy-3,6-dimethyl-7-sulfanylnaphthalene-1-sulfonic acid
PubChem CID163759668
Molecular FormulaC12H12O5S2
Molecular Weight300.36 g/mol
Exact Mass300.01
IUPAC Name4,5-dihydroxy-3,6-dimethyl-7-sulfanylnaphthalene-1-sulfonic acid
SMILESCc1cc(S(=O)(=O)O)c2cc(S)c(C)c(O)c2c1O
InChIInChI=1S/C12H12O5S2/c1-5-3-9(19(15,16)17)7-4-8(18)6(2)12(14)10(7)11(5)13/h3-4,13-14,18H,1-2H3,(H,15,16,17)
InChIKeyLXCJDYVYDQRHFL-UHFFFAOYSA-N
XLogP2.40
TPSA94.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-hydroxy-6-methyl-4-(methylamino)naphthalene-1,7-disulfonic acid
CID 154524662
CID 18729117
CID 18729117
4-amino-5-hydroxy-3-methyl-6-(methyldiazenyl)naphthalene-1,7-disulfonic acid
CID 136621094
4-amino-5-hydroxy-3,6,7-trimethylnaphthalene-2-sulfonic acid
CID 22942497
4-amino-2,3,5-trimethylbenzenesulfonic acid
CID 23146132
4-hydroxy-2,3,5-trimethylbenzenesulfonyl chloride
CID 82912727
5-carbamoyl-4-hydroxy-2,3-dimethylbenzenesulfonic acid
CID 141021673
4-(4-hydroxy-2,3,5-trimethylphenyl)sulfonyl-2,3,5,6-tetramethylphenol
CID 101302303
2,5-dihydroxy-4-methylbenzenesulfonic acid
CID 18724887
4,5,6-trimethylnaphthalene-1-sulfonic acid
CID 54551702
6-(4-hydroxy-2,3,5-trimethylphenyl)sulfonyl-2,3,4-trimethylphenol
CID 101302249
4-chloro-2,5-dimethylbenzenesulfonic acid
CID 14910662

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-3,6-dimethyl-7-sulfanylnaphthalene-1-sulfonic acid?
The IUPAC name of 4,5-dihydroxy-3,6-dimethyl-7-sulfanylnaphthalene-1-sulfonic acid (CID 163759668) is 4,5-dihydroxy-3,6-dimethyl-7-sulfanylnaphthalene-1-sulfonic acid.
What is the SMILES notation for 4,5-dihydroxy-3,6-dimethyl-7-sulfanylnaphthalene-1-sulfonic acid?
The canonical SMILES for 4,5-dihydroxy-3,6-dimethyl-7-sulfanylnaphthalene-1-sulfonic acid is Cc1cc(S(=O)(=O)O)c2cc(S)c(C)c(O)c2c1O.
What is the InChIKey of 4,5-dihydroxy-3,6-dimethyl-7-sulfanylnaphthalene-1-sulfonic acid?
The InChIKey is LXCJDYVYDQRHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5S2/c1-5-3-9(19(15,16)17)7-4-8(18)6(2)12(14)10(7)11(5)13/h3-4,13-14,18H,1-2H3,(H,15,16,17).
What are the key properties of 4,5-dihydroxy-3,6-dimethyl-7-sulfanylnaphthalene-1-sulfonic acid?
4,5-dihydroxy-3,6-dimethyl-7-sulfanylnaphthalene-1-sulfonic acid has a molecular weight of 300.36 g/mol, XLogP of 2.40, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-3,6-dimethyl-7-sulfanylnaphthalene-1-sulfonic acid is sourced from PubChem (CID 163759668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).