5-(butylsulfamoyl)-4-hydroxynaphthalene-2-sulfonic acid

C14H17NO6S2 — CID 54193730

IUPAC5-(butylsulfamoyl)-4-hydroxynaphthalene-2-sulfonic acid
SMILESCCCCNS(=O)(=O)c1cccc2cc(S(=O)(=O)O)cc(O)c12
InChIInChI=1S/C14H17NO6S2/c1-2-3-7-15-22(17,18)13-6-4-5-10-8-11(23(19,20)21)9-12(16)14(10)13/h4-6,8-9,15-16H,2-3,7H2,1H3,(H,19,20,21)
InChIKeyPKHMGIGBQWJGCS-UHFFFAOYSA-N
MW359.43 g/mol
LogP1.87
Rot. Bonds6

About 5-(butylsulfamoyl)-4-hydroxynaphthalene-2-sulfonic acid

5-(butylsulfamoyl)-4-hydroxynaphthalene-2-sulfonic acid (PubChem CID 54193730) has the molecular formula C14H17NO6S2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 5-(butylsulfamoyl)-4-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name5-(butylsulfamoyl)-4-hydroxynaphthalene-2-sulfonic acid
PubChem CID54193730
Molecular FormulaC14H17NO6S2
Molecular Weight359.43 g/mol
Exact Mass359.05
IUPAC Name5-(butylsulfamoyl)-4-hydroxynaphthalene-2-sulfonic acid
SMILESCCCCNS(=O)(=O)c1cccc2cc(S(=O)(=O)O)cc(O)c12
InChIInChI=1S/C14H17NO6S2/c1-2-3-7-15-22(17,18)13-6-4-5-10-8-11(23(19,20)21)9-12(16)14(10)13/h4-6,8-9,15-16H,2-3,7H2,1H3,(H,19,20,21)
InChIKeyPKHMGIGBQWJGCS-UHFFFAOYSA-N
XLogP1.87
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-hydroxy-1-N,6-N-dimethylnaphthalene-1,6-disulfonamide
CID 762871
4-hydroxy-5-(methanesulfonamido)naphthalene-2-sulfonic acid
CID 71330282
5-(carbamoylamino)-4-hydroxynaphthalene-2-sulfonic acid
CID 18965669
N-butylquinoline-8-sulfonamide
CID 2068304
N-nonylnaphthalene-2-sulfonamide
CID 19681387
5-hydroxy-4-(pentylamino)naphthalene-1,7-disulfonic acid
CID 88684321
4-hydroxy-5-[(4-methylphenyl)sulfonylamino]naphthalene-2-sulfonic acid
CID 129188390
N-butyl-2-hydrazinylbenzenesulfonamide
CID 43454845
4-(ethylamino)-5-hydroxynaphthalene-2,7-disulfonic acid
CID 23320334
naphthalene-1,3,8-trisulfonic acid
CID 18676649
N-(5-chloropentyl)naphthalene-1-sulfonamide
CID 107322709
N-dodecyl-6-hydroxynaphthalene-2-sulfonamide
CID 71346351

Frequently Asked Questions

What is the IUPAC name of 5-(butylsulfamoyl)-4-hydroxynaphthalene-2-sulfonic acid?
The IUPAC name of 5-(butylsulfamoyl)-4-hydroxynaphthalene-2-sulfonic acid (CID 54193730) is 5-(butylsulfamoyl)-4-hydroxynaphthalene-2-sulfonic acid.
What is the SMILES notation for 5-(butylsulfamoyl)-4-hydroxynaphthalene-2-sulfonic acid?
The canonical SMILES for 5-(butylsulfamoyl)-4-hydroxynaphthalene-2-sulfonic acid is CCCCNS(=O)(=O)c1cccc2cc(S(=O)(=O)O)cc(O)c12.
What is the InChIKey of 5-(butylsulfamoyl)-4-hydroxynaphthalene-2-sulfonic acid?
The InChIKey is PKHMGIGBQWJGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6S2/c1-2-3-7-15-22(17,18)13-6-4-5-10-8-11(23(19,20)21)9-12(16)14(10)13/h4-6,8-9,15-16H,2-3,7H2,1H3,(H,19,20,21).
What are the key properties of 5-(butylsulfamoyl)-4-hydroxynaphthalene-2-sulfonic acid?
5-(butylsulfamoyl)-4-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 359.43 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butylsulfamoyl)-4-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 54193730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).