6-methyl-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid

C11H12O6S2 — CID 21363114

IUPAC6-methyl-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid
SMILESCc1cc2ccc(S(=O)(=O)O)cc2cc1S(O)(O)O
InChIInChI=1S/C11H12O6S2/c1-7-4-8-2-3-10(18(12,13)14)5-9(8)6-11(7)19(15,16)17/h2-6,15-17H,1H3,(H,12,13,14)
InChIKeyAWXKKHWMKWXIGV-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.98
Rot. Bonds2

About 6-methyl-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid

6-methyl-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid (PubChem CID 21363114) has the molecular formula C11H12O6S2 and a molecular weight of 304.35 g/mol. Its IUPAC name is 6-methyl-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name6-methyl-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid
PubChem CID21363114
Molecular FormulaC11H12O6S2
Molecular Weight304.35 g/mol
Exact Mass304.01
IUPAC Name6-methyl-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid
SMILESCc1cc2ccc(S(=O)(=O)O)cc2cc1S(O)(O)O
InChIInChI=1S/C11H12O6S2/c1-7-4-8-2-3-10(18(12,13)14)5-9(8)6-11(7)19(15,16)17/h2-6,15-17H,1H3,(H,12,13,14)
InChIKeyAWXKKHWMKWXIGV-UHFFFAOYSA-N
XLogP2.98
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

naphthalene-2,3,6-trisulfonic acid
CID 42609669
tetracene-2-sulfonic acid
CID 21483873
sodium;hydride;6-methylnaphthalene-2-sulfonic acid
CID 173399427
disodium;hydride;3-hydroxynaphthalene-2,6-disulfonic acid
CID 174552930
6,7-dihydroxyanthracene-2-sulfonic acid
CID 141399641
naphthalene-2-sulfonic acid
CID 8420
anthracene-2,6-disulfonic acid;bis(guanidine)
CID 175713431
methanesulfonic acid;naphthalene-2-sulfonic acid
CID 87841078
sodium;anthracene-2-sulfonic acid;hydride
CID 173016087
CID 87246277
CID 87246277
naphthalene-2-sulfonic acid;zinc
CID 87263273
CID 88530425
CID 88530425

Frequently Asked Questions

What is the IUPAC name of 6-methyl-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid?
The IUPAC name of 6-methyl-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid (CID 21363114) is 6-methyl-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid.
What is the SMILES notation for 6-methyl-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid?
The canonical SMILES for 6-methyl-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid is Cc1cc2ccc(S(=O)(=O)O)cc2cc1S(O)(O)O.
What is the InChIKey of 6-methyl-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid?
The InChIKey is AWXKKHWMKWXIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O6S2/c1-7-4-8-2-3-10(18(12,13)14)5-9(8)6-11(7)19(15,16)17/h2-6,15-17H,1H3,(H,12,13,14).
What are the key properties of 6-methyl-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid?
6-methyl-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid has a molecular weight of 304.35 g/mol, XLogP of 2.98, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 21363114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).