6-hydroxy-5-methyl-4-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

C11H10O7S2 — CID 20736961

IUPAC6-hydroxy-5-methyl-4-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
SMILESCc1c(O)ccc2cc(S(=O)(=O)O)cc(SOOO)c12
InChIInChI=1S/C11H10O7S2/c1-6-9(12)3-2-7-4-8(20(14,15)16)5-10(11(6)7)19-18-17-13/h2-5,12-13H,1H3,(H,14,15,16)
InChIKeyMRAYKHHRHMVOMF-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.53
Rot. Bonds4

About 6-hydroxy-5-methyl-4-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

6-hydroxy-5-methyl-4-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (PubChem CID 20736961) has the molecular formula C11H10O7S2 and a molecular weight of 318.33 g/mol. Its IUPAC name is 6-hydroxy-5-methyl-4-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name6-hydroxy-5-methyl-4-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
PubChem CID20736961
Molecular FormulaC11H10O7S2
Molecular Weight318.33 g/mol
Exact Mass317.99
IUPAC Name6-hydroxy-5-methyl-4-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
SMILESCc1c(O)ccc2cc(S(=O)(=O)O)cc(SOOO)c12
InChIInChI=1S/C11H10O7S2/c1-6-9(12)3-2-7-4-8(20(14,15)16)5-10(11(6)7)19-18-17-13/h2-5,12-13H,1H3,(H,14,15,16)
InChIKeyMRAYKHHRHMVOMF-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'}

Analyze 6-hydroxy-5-methyl-4-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-5-methoxy-6-methyl-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;methane
CID 159227262
6-hydroxy-3,4,5-trimethylnaphthalene-2-carboxylic acid
CID 155685907
4-[[2-(carbamoylamino)-4-(methylamino)phenyl]diazenyl]-5-(trioxidanylsulfanyl)naphthalene-2,7-disulfonic acid
CID 20741797
4-[(4,6-dimethyl-1,3,5-triazin-2-yl)-methylamino]-5-hydroxy-6-phenyldiazenyl-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;ethane
CID 136652704
7-hydroperoxysulfanyl-4-hydroxynaphthalene-2-sulfonic acid
CID 20586983
3,4-dihydroxy-5-hydroxysulfanylbenzenesulfonic acid
CID 23379971
4-amino-6-[(4-amino-2-methoxyphenyl)diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135612229
2-[[1-hydroxy-8-methyl-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
CID 135731571
5-methoxy-2-methyl-4-(trioxidanylsulfanyl)benzenesulfonic acid
CID 58611266
6-hydroxy-5-[[4-[1-[4-[(4-hydroxyphenyl)diazenyl]phenyl]cyclohexyl]phenyl]diazenyl]-4-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;[3-methoxy-4-[(4-methoxyphenyl)diazenyl]phenyl]-[3-(trioxidanylsulfanyl)phenyl]diazene;(4-methoxyphenyl)-[4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazene
CID 161041598
Chromotropic acid sodium salt
CID 88518702
5-[(2,4-dichlorobenzoyl)amino]-4-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 20578281

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-methyl-4-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The IUPAC name of 6-hydroxy-5-methyl-4-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (CID 20736961) is 6-hydroxy-5-methyl-4-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.
What is the SMILES notation for 6-hydroxy-5-methyl-4-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The canonical SMILES for 6-hydroxy-5-methyl-4-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is Cc1c(O)ccc2cc(S(=O)(=O)O)cc(SOOO)c12.
What is the InChIKey of 6-hydroxy-5-methyl-4-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
The InChIKey is MRAYKHHRHMVOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O7S2/c1-6-9(12)3-2-7-4-8(20(14,15)16)5-10(11(6)7)19-18-17-13/h2-5,12-13H,1H3,(H,14,15,16).
What are the key properties of 6-hydroxy-5-methyl-4-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?
6-hydroxy-5-methyl-4-(trioxidanylsulfanyl)naphthalene-2-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 6-hydroxy-5-methyl-4-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 20736961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).