5-hydroxy-2-methyl-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid

C11H10O7S2 — CID 58651758

IUPAC5-hydroxy-2-methyl-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid
SMILESCc1ccc2c(O)cc(SOOO)cc2c1S(=O)(=O)O
InChIInChI=1S/C11H10O7S2/c1-6-2-3-8-9(11(6)20(14,15)16)4-7(5-10(8)12)19-18-17-13/h2-5,12-13H,1H3,(H,14,15,16)
InChIKeyRPMAMVCYUWLDBG-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.53
Rot. Bonds4

About 5-hydroxy-2-methyl-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid

5-hydroxy-2-methyl-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid (PubChem CID 58651758) has the molecular formula C11H10O7S2 and a molecular weight of 318.33 g/mol. Its IUPAC name is 5-hydroxy-2-methyl-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name5-hydroxy-2-methyl-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid
PubChem CID58651758
Molecular FormulaC11H10O7S2
Molecular Weight318.33 g/mol
Exact Mass317.99
IUPAC Name5-hydroxy-2-methyl-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid
SMILESCc1ccc2c(O)cc(SOOO)cc2c1S(=O)(=O)O
InChIInChI=1S/C11H10O7S2/c1-6-2-3-8-9(11(6)20(14,15)16)4-7(5-10(8)12)19-18-17-13/h2-5,12-13H,1H3,(H,14,15,16)
InChIKeyRPMAMVCYUWLDBG-UHFFFAOYSA-N
XLogP2.53
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-methyl-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid?
The IUPAC name of 5-hydroxy-2-methyl-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid (CID 58651758) is 5-hydroxy-2-methyl-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid.
What is the SMILES notation for 5-hydroxy-2-methyl-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid?
The canonical SMILES for 5-hydroxy-2-methyl-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid is Cc1ccc2c(O)cc(SOOO)cc2c1S(=O)(=O)O.
What is the InChIKey of 5-hydroxy-2-methyl-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid?
The InChIKey is RPMAMVCYUWLDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O7S2/c1-6-2-3-8-9(11(6)20(14,15)16)4-7(5-10(8)12)19-18-17-13/h2-5,12-13H,1H3,(H,14,15,16).
What are the key properties of 5-hydroxy-2-methyl-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid?
5-hydroxy-2-methyl-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid has a molecular weight of 318.33 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-methyl-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid is sourced from PubChem (CID 58651758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).