5-hydroxy-4-(methanesulfonamido)naphthalene-1,7-disulfonic acid

C11H11NO9S3 — CID 19366275

IUPAC5-hydroxy-4-(methanesulfonamido)naphthalene-1,7-disulfonic acid
SMILESCS(=O)(=O)Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(O)c12
InChIInChI=1S/C11H11NO9S3/c1-22(14,15)12-8-2-3-10(24(19,20)21)7-4-6(23(16,17)18)5-9(13)11(7)8/h2-5,12-13H,1H3,(H,16,17,18)(H,19,20,21)
InChIKeyIBKDXQVLVZFCFQ-UHFFFAOYSA-N
MW397.41 g/mol
LogP0.41
Rot. Bonds4

About 5-hydroxy-4-(methanesulfonamido)naphthalene-1,7-disulfonic acid

5-hydroxy-4-(methanesulfonamido)naphthalene-1,7-disulfonic acid (PubChem CID 19366275) has the molecular formula C11H11NO9S3 and a molecular weight of 397.41 g/mol. Its IUPAC name is 5-hydroxy-4-(methanesulfonamido)naphthalene-1,7-disulfonic acid.

Molecular Properties

Compound Name5-hydroxy-4-(methanesulfonamido)naphthalene-1,7-disulfonic acid
PubChem CID19366275
Molecular FormulaC11H11NO9S3
Molecular Weight397.41 g/mol
Exact Mass396.96
IUPAC Name5-hydroxy-4-(methanesulfonamido)naphthalene-1,7-disulfonic acid
SMILESCS(=O)(=O)Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(O)c12
InChIInChI=1S/C11H11NO9S3/c1-22(14,15)12-8-2-3-10(24(19,20)21)7-4-6(23(16,17)18)5-9(13)11(7)8/h2-5,12-13H,1H3,(H,16,17,18)(H,19,20,21)
InChIKeyIBKDXQVLVZFCFQ-UHFFFAOYSA-N
XLogP0.41
TPSA175.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(benzenesulfonamido)-5-hydroxynaphthalene-1,7-disulfonic acid
CID 19366271
5-hydroxy-4-(pentylamino)naphthalene-1,7-disulfonic acid
CID 88684321
4-[(2-chloroacetyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 88695738
4-hydroxy-5-(methanesulfonamido)naphthalene-2-sulfonic acid
CID 71330282
2-(methanesulfonamido)benzene-1,4-disulfonic acid
CID 89385930
4-acetamido-5-hydroxynaphthalene-1,7-disulfonic acid;2,4-diaminobenzenesulfonic acid
CID 88696579
CID 173448929
CID 173448929
8-(methylamino)naphthalene-1,3,5-trisulfonic acid
CID 129203835
4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 3018000
4-[3-(2-chloroethylsulfonyl)propylcarbamoylamino]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 18431390
4-(methanesulfonamido)naphthalene-2,7-disulfonic acid
CID 58792546
8-[(3-aminophenyl)sulfonylamino]naphthalene-1,3,5-trisulfonic acid
CID 23332445

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-(methanesulfonamido)naphthalene-1,7-disulfonic acid?
The IUPAC name of 5-hydroxy-4-(methanesulfonamido)naphthalene-1,7-disulfonic acid (CID 19366275) is 5-hydroxy-4-(methanesulfonamido)naphthalene-1,7-disulfonic acid.
What is the SMILES notation for 5-hydroxy-4-(methanesulfonamido)naphthalene-1,7-disulfonic acid?
The canonical SMILES for 5-hydroxy-4-(methanesulfonamido)naphthalene-1,7-disulfonic acid is CS(=O)(=O)Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(O)c12.
What is the InChIKey of 5-hydroxy-4-(methanesulfonamido)naphthalene-1,7-disulfonic acid?
The InChIKey is IBKDXQVLVZFCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO9S3/c1-22(14,15)12-8-2-3-10(24(19,20)21)7-4-6(23(16,17)18)5-9(13)11(7)8/h2-5,12-13H,1H3,(H,16,17,18)(H,19,20,21).
What are the key properties of 5-hydroxy-4-(methanesulfonamido)naphthalene-1,7-disulfonic acid?
5-hydroxy-4-(methanesulfonamido)naphthalene-1,7-disulfonic acid has a molecular weight of 397.41 g/mol, XLogP of 0.41, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-(methanesulfonamido)naphthalene-1,7-disulfonic acid is sourced from PubChem (CID 19366275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).