3-[(6,8-dihydroxy-5-methylnaphthalen-2-yl)sulfonylamino]benzenesulfonic acid

C17H15NO7S2 — CID 21022709

IUPAC3-[(6,8-dihydroxy-5-methylnaphthalen-2-yl)sulfonylamino]benzenesulfonic acid
SMILESCc1c(O)cc(O)c2cc(S(=O)(=O)Nc3cccc(S(=O)(=O)O)c3)ccc12
InChIInChI=1S/C17H15NO7S2/c1-10-14-6-5-12(8-15(14)17(20)9-16(10)19)26(21,22)18-11-3-2-4-13(7-11)27(23,24)25/h2-9,18-20H,1H3,(H,23,24,25)
InChIKeySOKYZEUYEZYABX-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.61
Rot. Bonds4

About 3-[(6,8-dihydroxy-5-methylnaphthalen-2-yl)sulfonylamino]benzenesulfonic acid

3-[(6,8-dihydroxy-5-methylnaphthalen-2-yl)sulfonylamino]benzenesulfonic acid (PubChem CID 21022709) has the molecular formula C17H15NO7S2 and a molecular weight of 409.44 g/mol. Its IUPAC name is 3-[(6,8-dihydroxy-5-methylnaphthalen-2-yl)sulfonylamino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[(6,8-dihydroxy-5-methylnaphthalen-2-yl)sulfonylamino]benzenesulfonic acid
PubChem CID21022709
Molecular FormulaC17H15NO7S2
Molecular Weight409.44 g/mol
Exact Mass409.03
IUPAC Name3-[(6,8-dihydroxy-5-methylnaphthalen-2-yl)sulfonylamino]benzenesulfonic acid
SMILESCc1c(O)cc(O)c2cc(S(=O)(=O)Nc3cccc(S(=O)(=O)O)c3)ccc12
InChIInChI=1S/C17H15NO7S2/c1-10-14-6-5-12(8-15(14)17(20)9-16(10)19)26(21,22)18-11-3-2-4-13(7-11)27(23,24)25/h2-9,18-20H,1H3,(H,23,24,25)
InChIKeySOKYZEUYEZYABX-UHFFFAOYSA-N
XLogP2.61
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-hydroxy-6-methylnaphthalen-2-yl)sulfonylamino]benzenesulfonic acid
CID 21022707
6,8-dihydroxy-N-(3-hydroxy-2-pyridinyl)-5-methylnaphthalene-2-sulfonamide
CID 21022826
4-hydroxy-7-[[3-[[3-[(5-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 54097080
3-[(4-amino-3-methoxyphenyl)sulfonylamino]benzenesulfonic acid
CID 54467936
7-hydroxy-8-[[3-[[3-[(2-hydroxy-7-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 23314384
5-[(8-carboxy-6-hydroxy-5-methylnaphthalen-2-yl)sulfonylamino]benzene-1,3-dicarboxylic acid
CID 21022811
4-[(3-methylphenyl)sulfonylamino]benzenesulfonic acid
CID 21052319
3-[(3-hydroxyphenyl)sulfonylamino]benzenesulfonamide
CID 81264911
4-hydroxy-7-[[4-[[4-[(5-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 88674250
4-chloro-N-(3-methylsulfonylphenyl)-3-nitrobenzenesulfonamide
CID 8842745
4-[(3-methylsulfonylphenyl)sulfamoyl]benzamide
CID 18286126
4-[[4-[(6-hydroxy-5-methylnaphthalen-2-yl)sulfonylamino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 21022750

Frequently Asked Questions

What is the IUPAC name of 3-[(6,8-dihydroxy-5-methylnaphthalen-2-yl)sulfonylamino]benzenesulfonic acid?
The IUPAC name of 3-[(6,8-dihydroxy-5-methylnaphthalen-2-yl)sulfonylamino]benzenesulfonic acid (CID 21022709) is 3-[(6,8-dihydroxy-5-methylnaphthalen-2-yl)sulfonylamino]benzenesulfonic acid.
What is the SMILES notation for 3-[(6,8-dihydroxy-5-methylnaphthalen-2-yl)sulfonylamino]benzenesulfonic acid?
The canonical SMILES for 3-[(6,8-dihydroxy-5-methylnaphthalen-2-yl)sulfonylamino]benzenesulfonic acid is Cc1c(O)cc(O)c2cc(S(=O)(=O)Nc3cccc(S(=O)(=O)O)c3)ccc12.
What is the InChIKey of 3-[(6,8-dihydroxy-5-methylnaphthalen-2-yl)sulfonylamino]benzenesulfonic acid?
The InChIKey is SOKYZEUYEZYABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO7S2/c1-10-14-6-5-12(8-15(14)17(20)9-16(10)19)26(21,22)18-11-3-2-4-13(7-11)27(23,24)25/h2-9,18-20H,1H3,(H,23,24,25).
What are the key properties of 3-[(6,8-dihydroxy-5-methylnaphthalen-2-yl)sulfonylamino]benzenesulfonic acid?
3-[(6,8-dihydroxy-5-methylnaphthalen-2-yl)sulfonylamino]benzenesulfonic acid has a molecular weight of 409.44 g/mol, XLogP of 2.61, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6,8-dihydroxy-5-methylnaphthalen-2-yl)sulfonylamino]benzenesulfonic acid is sourced from PubChem (CID 21022709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).