4-(benzenesulfonamido)-5-hydroxynaphthalene-1,7-disulfonic acid

C16H13NO9S3 — CID 19366271

IUPAC4-(benzenesulfonamido)-5-hydroxynaphthalene-1,7-disulfonic acid
SMILESO=S(=O)(O)c1cc(O)c2c(NS(=O)(=O)c3ccccc3)ccc(S(=O)(=O)O)c2c1
InChIInChI=1S/C16H13NO9S3/c18-14-9-11(28(21,22)23)8-12-15(29(24,25)26)7-6-13(16(12)14)17-27(19,20)10-4-2-1-3-5-10/h1-9,17-18H,(H,21,22,23)(H,24,25,26)
InChIKeyUFCZGPVWQLHSJB-UHFFFAOYSA-N
MW459.48 g/mol
LogP1.84
Rot. Bonds5

About 4-(benzenesulfonamido)-5-hydroxynaphthalene-1,7-disulfonic acid

4-(benzenesulfonamido)-5-hydroxynaphthalene-1,7-disulfonic acid (PubChem CID 19366271) has the molecular formula C16H13NO9S3 and a molecular weight of 459.48 g/mol. Its IUPAC name is 4-(benzenesulfonamido)-5-hydroxynaphthalene-1,7-disulfonic acid.

Molecular Properties

Compound Name4-(benzenesulfonamido)-5-hydroxynaphthalene-1,7-disulfonic acid
PubChem CID19366271
Molecular FormulaC16H13NO9S3
Molecular Weight459.48 g/mol
Exact Mass458.98
IUPAC Name4-(benzenesulfonamido)-5-hydroxynaphthalene-1,7-disulfonic acid
SMILESO=S(=O)(O)c1cc(O)c2c(NS(=O)(=O)c3ccccc3)ccc(S(=O)(=O)O)c2c1
InChIInChI=1S/C16H13NO9S3/c18-14-9-11(28(21,22)23)8-12-15(29(24,25)26)7-6-13(16(12)14)17-27(19,20)10-4-2-1-3-5-10/h1-9,17-18H,(H,21,22,23)(H,24,25,26)
InChIKeyUFCZGPVWQLHSJB-UHFFFAOYSA-N
XLogP1.84
TPSA175.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 51.84
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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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonamido)-5-hydroxynaphthalene-1,7-disulfonic acid?
The IUPAC name of 4-(benzenesulfonamido)-5-hydroxynaphthalene-1,7-disulfonic acid (CID 19366271) is 4-(benzenesulfonamido)-5-hydroxynaphthalene-1,7-disulfonic acid.
What is the SMILES notation for 4-(benzenesulfonamido)-5-hydroxynaphthalene-1,7-disulfonic acid?
The canonical SMILES for 4-(benzenesulfonamido)-5-hydroxynaphthalene-1,7-disulfonic acid is O=S(=O)(O)c1cc(O)c2c(NS(=O)(=O)c3ccccc3)ccc(S(=O)(=O)O)c2c1.
What is the InChIKey of 4-(benzenesulfonamido)-5-hydroxynaphthalene-1,7-disulfonic acid?
The InChIKey is UFCZGPVWQLHSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO9S3/c18-14-9-11(28(21,22)23)8-12-15(29(24,25)26)7-6-13(16(12)14)17-27(19,20)10-4-2-1-3-5-10/h1-9,17-18H,(H,21,22,23)(H,24,25,26).
What are the key properties of 4-(benzenesulfonamido)-5-hydroxynaphthalene-1,7-disulfonic acid?
4-(benzenesulfonamido)-5-hydroxynaphthalene-1,7-disulfonic acid has a molecular weight of 459.48 g/mol, XLogP of 1.84, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonamido)-5-hydroxynaphthalene-1,7-disulfonic acid is sourced from PubChem (CID 19366271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).