3-[(5-hydroxy-6-methylnaphthalen-2-yl)sulfonylamino]benzenesulfonic acid

C17H15NO6S2 — CID 21022707

IUPAC3-[(5-hydroxy-6-methylnaphthalen-2-yl)sulfonylamino]benzenesulfonic acid
SMILESCc1ccc2cc(S(=O)(=O)Nc3cccc(S(=O)(=O)O)c3)ccc2c1O
InChIInChI=1S/C17H15NO6S2/c1-11-5-6-12-9-14(7-8-16(12)17(11)19)25(20,21)18-13-3-2-4-15(10-13)26(22,23)24/h2-10,18-19H,1H3,(H,22,23,24)
InChIKeyNPBKNBAPJKOIMF-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.90
Rot. Bonds4

About 3-[(5-hydroxy-6-methylnaphthalen-2-yl)sulfonylamino]benzenesulfonic acid

3-[(5-hydroxy-6-methylnaphthalen-2-yl)sulfonylamino]benzenesulfonic acid (PubChem CID 21022707) has the molecular formula C17H15NO6S2 and a molecular weight of 393.44 g/mol. Its IUPAC name is 3-[(5-hydroxy-6-methylnaphthalen-2-yl)sulfonylamino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[(5-hydroxy-6-methylnaphthalen-2-yl)sulfonylamino]benzenesulfonic acid
PubChem CID21022707
Molecular FormulaC17H15NO6S2
Molecular Weight393.44 g/mol
Exact Mass393.03
IUPAC Name3-[(5-hydroxy-6-methylnaphthalen-2-yl)sulfonylamino]benzenesulfonic acid
SMILESCc1ccc2cc(S(=O)(=O)Nc3cccc(S(=O)(=O)O)c3)ccc2c1O
InChIInChI=1S/C17H15NO6S2/c1-11-5-6-12-9-14(7-8-16(12)17(11)19)25(20,21)18-13-3-2-4-15(10-13)26(22,23)24/h2-10,18-19H,1H3,(H,22,23,24)
InChIKeyNPBKNBAPJKOIMF-UHFFFAOYSA-N
XLogP2.90
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(6,8-dihydroxy-5-methylnaphthalen-2-yl)sulfonylamino]benzenesulfonic acid
CID 21022709
4-hydroxy-7-[[3-[[3-[(5-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 54097080
4-[(3-methylphenyl)sulfonylamino]benzenesulfonic acid
CID 21052319
3-[(4-amino-3-methoxyphenyl)sulfonylamino]benzenesulfonic acid
CID 54467936
3-[(5-hydroxy-6-methylnaphthalen-2-yl)sulfonylamino]-1H-1,2,4-triazole-5-carboxylic acid
CID 21022797
7-hydroxy-8-[[3-[[3-[(2-hydroxy-7-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 23314384
5-chloro-6-methylnaphthalene-2-sulfonic acid
CID 66519781
N-(3-methylphenyl)naphthalene-2-sulfonamide
CID 965256
3-[[3-[[2-hydroxy-3-[(3-nitrophenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylphenyl]sulfonylamino]benzenesulfonic acid
CID 136863286
3-amino-N-(3-hydroxyphenyl)-4-methylbenzenesulfonamide
CID 61168279
4-[[4-[(6-hydroxy-5-methylnaphthalen-2-yl)sulfonylamino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 21022750
3,4-dimethyl-N-(3-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 71903183

Frequently Asked Questions

What is the IUPAC name of 3-[(5-hydroxy-6-methylnaphthalen-2-yl)sulfonylamino]benzenesulfonic acid?
The IUPAC name of 3-[(5-hydroxy-6-methylnaphthalen-2-yl)sulfonylamino]benzenesulfonic acid (CID 21022707) is 3-[(5-hydroxy-6-methylnaphthalen-2-yl)sulfonylamino]benzenesulfonic acid.
What is the SMILES notation for 3-[(5-hydroxy-6-methylnaphthalen-2-yl)sulfonylamino]benzenesulfonic acid?
The canonical SMILES for 3-[(5-hydroxy-6-methylnaphthalen-2-yl)sulfonylamino]benzenesulfonic acid is Cc1ccc2cc(S(=O)(=O)Nc3cccc(S(=O)(=O)O)c3)ccc2c1O.
What is the InChIKey of 3-[(5-hydroxy-6-methylnaphthalen-2-yl)sulfonylamino]benzenesulfonic acid?
The InChIKey is NPBKNBAPJKOIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO6S2/c1-11-5-6-12-9-14(7-8-16(12)17(11)19)25(20,21)18-13-3-2-4-15(10-13)26(22,23)24/h2-10,18-19H,1H3,(H,22,23,24).
What are the key properties of 3-[(5-hydroxy-6-methylnaphthalen-2-yl)sulfonylamino]benzenesulfonic acid?
3-[(5-hydroxy-6-methylnaphthalen-2-yl)sulfonylamino]benzenesulfonic acid has a molecular weight of 393.44 g/mol, XLogP of 2.90, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-hydroxy-6-methylnaphthalen-2-yl)sulfonylamino]benzenesulfonic acid is sourced from PubChem (CID 21022707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).