4-hydroxynaphthalene-1-sulfonic acid;phenylmethanamine

C17H17NO4S — CID 173118162

IUPAC4-hydroxynaphthalene-1-sulfonic acid;phenylmethanamine
SMILESNCc1ccccc1.O=S(=O)(O)c1ccc(O)c2ccccc12
InChIInChI=1S/C10H8O4S.C7H9N/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9;8-6-7-4-2-1-3-5-7/h1-6,11H,(H,12,13,14);1-5H,6,8H2
InChIKeyFMLGYEIXZBLZAQ-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.94
Rot. Bonds2

About 4-hydroxynaphthalene-1-sulfonic acid;phenylmethanamine

4-hydroxynaphthalene-1-sulfonic acid;phenylmethanamine (PubChem CID 173118162) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is 4-hydroxynaphthalene-1-sulfonic acid;phenylmethanamine.

Molecular Properties

Compound Name4-hydroxynaphthalene-1-sulfonic acid;phenylmethanamine
PubChem CID173118162
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name4-hydroxynaphthalene-1-sulfonic acid;phenylmethanamine
SMILESNCc1ccccc1.O=S(=O)(O)c1ccc(O)c2ccccc12
InChIInChI=1S/C10H8O4S.C7H9N/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9;8-6-7-4-2-1-3-5-7/h1-6,11H,(H,12,13,14);1-5H,6,8H2
InChIKeyFMLGYEIXZBLZAQ-UHFFFAOYSA-N
XLogP2.94
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxynaphthalene-1-sulfonic acid
CID 6791
CID 137242223
CID 137242223
N-benzyl-4-hydroxynaphthalene-1-sulfonamide
CID 57096004
2-hydroxynaphthalene-1,5-disulfonic acid
CID 19366260
4-(4-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid
CID 15258357
naphthalene-1,5-disulfonic acid;silver
CID 88762000
1,5-Naphthalene disulfonic acid,sodium salt
CID 87069218
N-benzyl-5-hydroxynaphthalene-1-sulfonamide
CID 10171893
4-aminonaphthalene-1-sulfonic acid
CID 6790
naphthalene-1-sulfonic acid
CID 158712346
methanamine;naphthalene-1-sulfonic acid
CID 174421353
methyl hydrogen sulfate;phenylmethanamine
CID 173476634

Frequently Asked Questions

What is the IUPAC name of 4-hydroxynaphthalene-1-sulfonic acid;phenylmethanamine?
The IUPAC name of 4-hydroxynaphthalene-1-sulfonic acid;phenylmethanamine (CID 173118162) is 4-hydroxynaphthalene-1-sulfonic acid;phenylmethanamine.
What is the SMILES notation for 4-hydroxynaphthalene-1-sulfonic acid;phenylmethanamine?
The canonical SMILES for 4-hydroxynaphthalene-1-sulfonic acid;phenylmethanamine is NCc1ccccc1.O=S(=O)(O)c1ccc(O)c2ccccc12.
What is the InChIKey of 4-hydroxynaphthalene-1-sulfonic acid;phenylmethanamine?
The InChIKey is FMLGYEIXZBLZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O4S.C7H9N/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9;8-6-7-4-2-1-3-5-7/h1-6,11H,(H,12,13,14);1-5H,6,8H2.
What are the key properties of 4-hydroxynaphthalene-1-sulfonic acid;phenylmethanamine?
4-hydroxynaphthalene-1-sulfonic acid;phenylmethanamine has a molecular weight of 331.39 g/mol, XLogP of 2.94, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxynaphthalene-1-sulfonic acid;phenylmethanamine is sourced from PubChem (CID 173118162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).