7-amino-4-hydroxy-5-(2-sulfopropan-2-yl)naphthalene-2-sulfonic acid

C13H15NO7S2 — CID 56973887

IUPAC7-amino-4-hydroxy-5-(2-sulfopropan-2-yl)naphthalene-2-sulfonic acid
SMILESCC(C)(c1cc(N)cc2cc(S(=O)(=O)O)cc(O)c12)S(=O)(=O)O
InChIInChI=1S/C13H15NO7S2/c1-13(2,23(19,20)21)10-5-8(14)3-7-4-9(22(16,17)18)6-11(15)12(7)10/h3-6,15H,14H2,1-2H3,(H,16,17,18)(H,19,20,21)
InChIKeyNSJHEAYBFCMVFB-UHFFFAOYSA-N
MW361.40 g/mol
LogP1.50
Rot. Bonds3

About 7-amino-4-hydroxy-5-(2-sulfopropan-2-yl)naphthalene-2-sulfonic acid

7-amino-4-hydroxy-5-(2-sulfopropan-2-yl)naphthalene-2-sulfonic acid (PubChem CID 56973887) has the molecular formula C13H15NO7S2 and a molecular weight of 361.40 g/mol. Its IUPAC name is 7-amino-4-hydroxy-5-(2-sulfopropan-2-yl)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name7-amino-4-hydroxy-5-(2-sulfopropan-2-yl)naphthalene-2-sulfonic acid
PubChem CID56973887
Molecular FormulaC13H15NO7S2
Molecular Weight361.40 g/mol
Exact Mass361.03
IUPAC Name7-amino-4-hydroxy-5-(2-sulfopropan-2-yl)naphthalene-2-sulfonic acid
SMILESCC(C)(c1cc(N)cc2cc(S(=O)(=O)O)cc(O)c12)S(=O)(=O)O
InChIInChI=1S/C13H15NO7S2/c1-13(2,23(19,20)21)10-5-8(14)3-7-4-9(22(16,17)18)6-11(15)12(7)10/h3-6,15H,14H2,1-2H3,(H,16,17,18)(H,19,20,21)
InChIKeyNSJHEAYBFCMVFB-UHFFFAOYSA-N
XLogP1.50
TPSA154.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Chromotropic acid sodium salt
CID 88518702
disodium;4,5-dihydroxynaphthalene-2,7-disulfonic acid;hydride
CID 173012475
4,5,7-trihydroxynaphthalene-2-sulfonic acid
CID 82254474
5-amino-4-hydroxy-7-sulfanylnaphthalene-2-sulfonic acid
CID 143211913
3-amino-5-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]benzoic acid
CID 23335900
4-(ethylamino)-5-hydroxynaphthalene-2,7-disulfonic acid
CID 23320334
CID 159296954
CID 159296954
CID 131877005
CID 131877005
5-acetyl-3-amino-4-hydroxynaphthalene-2,7-disulfonic acid
CID 163816921
3-amino-5-hydroxybenzenesulfonic acid
CID 19969116
4-amino-5-hydroxy-7-(sulfomethyl)naphthalene-2-sulfonic acid
CID 163932111
CID 87753732
CID 87753732

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-hydroxy-5-(2-sulfopropan-2-yl)naphthalene-2-sulfonic acid?
The IUPAC name of 7-amino-4-hydroxy-5-(2-sulfopropan-2-yl)naphthalene-2-sulfonic acid (CID 56973887) is 7-amino-4-hydroxy-5-(2-sulfopropan-2-yl)naphthalene-2-sulfonic acid.
What is the SMILES notation for 7-amino-4-hydroxy-5-(2-sulfopropan-2-yl)naphthalene-2-sulfonic acid?
The canonical SMILES for 7-amino-4-hydroxy-5-(2-sulfopropan-2-yl)naphthalene-2-sulfonic acid is CC(C)(c1cc(N)cc2cc(S(=O)(=O)O)cc(O)c12)S(=O)(=O)O.
What is the InChIKey of 7-amino-4-hydroxy-5-(2-sulfopropan-2-yl)naphthalene-2-sulfonic acid?
The InChIKey is NSJHEAYBFCMVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO7S2/c1-13(2,23(19,20)21)10-5-8(14)3-7-4-9(22(16,17)18)6-11(15)12(7)10/h3-6,15H,14H2,1-2H3,(H,16,17,18)(H,19,20,21).
What are the key properties of 7-amino-4-hydroxy-5-(2-sulfopropan-2-yl)naphthalene-2-sulfonic acid?
7-amino-4-hydroxy-5-(2-sulfopropan-2-yl)naphthalene-2-sulfonic acid has a molecular weight of 361.40 g/mol, XLogP of 1.50, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-hydroxy-5-(2-sulfopropan-2-yl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 56973887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).