3-[[8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]benzenesulfonic acid

C16H13NO7S2 — CID 23524189

IUPAC3-[[8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]benzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(Nc2ccc3cc(SOOO)cc(O)c3c2)c1
InChIInChI=1S/C16H13NO7S2/c18-16-9-13(25-24-23-19)6-10-4-5-12(8-15(10)16)17-11-2-1-3-14(7-11)26(20,21)22/h1-9,17-19H,(H,20,21,22)
InChIKeyPOHWOSSLABCOSX-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.96
Rot. Bonds6

About 3-[[8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]benzenesulfonic acid

3-[[8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]benzenesulfonic acid (PubChem CID 23524189) has the molecular formula C16H13NO7S2 and a molecular weight of 395.41 g/mol. Its IUPAC name is 3-[[8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]benzenesulfonic acid
PubChem CID23524189
Molecular FormulaC16H13NO7S2
Molecular Weight395.41 g/mol
Exact Mass395.01
IUPAC Name3-[[8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]benzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(Nc2ccc3cc(SOOO)cc(O)c3c2)c1
InChIInChI=1S/C16H13NO7S2/c18-16-9-13(25-24-23-19)6-10-4-5-12(8-15(10)16)17-11-2-1-3-14(7-11)26(20,21)22/h1-9,17-19H,(H,20,21,22)
InChIKeyPOHWOSSLABCOSX-UHFFFAOYSA-N
XLogP3.96
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 3-[[8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]benzenesulfonic 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

2-[4-hydroxy-3-[[8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate
CID 23532447
4-methoxy-3-methyl-6-(3-sulfoanilino)naphthalene-2-sulfonic acid
CID 20727148
4-hydroxy-6-(3-methyl-4-sulfoanilino)naphthalene-2-sulfonic acid
CID 88759239
3-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]benzoic acid
CID 15450962
5-hydroxy-2-methyl-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid
CID 58651758
3-(4-aminoanilino)benzenesulfonic acid
CID 19865743
6-hydrazinyl-3-(trioxidanylsulfanyl)naphthalen-1-ol
CID 59372674
3-bis[3-(trioxidanylsulfanyl)phenyl]phosphanylbenzenesulfonic acid
CID 23531400
6-[[3-[(5,7-disulfonaphthalen-2-yl)carbamoyl]-5-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid
CID 21053589
4-hydroxy-7-[[3-[[3-[(5-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 54097080
6-(5-chloro-2-hydroxyanilino)-4-hydroxynaphthalene-2-sulfonic acid
CID 174450871
6-[[7-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]naphthalene-2-carbonyl]amino]naphthalene-1,3-disulfonic acid
CID 21053607

Frequently Asked Questions

What is the IUPAC name of 3-[[8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]benzenesulfonic acid?
The IUPAC name of 3-[[8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]benzenesulfonic acid (CID 23524189) is 3-[[8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]benzenesulfonic acid.
What is the SMILES notation for 3-[[8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]benzenesulfonic acid?
The canonical SMILES for 3-[[8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]benzenesulfonic acid is O=S(=O)(O)c1cccc(Nc2ccc3cc(SOOO)cc(O)c3c2)c1.
What is the InChIKey of 3-[[8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]benzenesulfonic acid?
The InChIKey is POHWOSSLABCOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO7S2/c18-16-9-13(25-24-23-19)6-10-4-5-12(8-15(10)16)17-11-2-1-3-14(7-11)26(20,21)22/h1-9,17-19H,(H,20,21,22).
What are the key properties of 3-[[8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]benzenesulfonic acid?
3-[[8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]benzenesulfonic acid has a molecular weight of 395.41 g/mol, XLogP of 3.96, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-hydroxy-6-(trioxidanylsulfanyl)naphthalen-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 23524189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).