5-amino-4-methoxynaphthalene-2-sulfonic acid;sulfur trioxide

C11H11NO7S2 — CID 157451766

IUPAC5-amino-4-methoxynaphthalene-2-sulfonic acid;sulfur trioxide
SMILESCOc1cc(S(=O)(=O)O)cc2cccc(N)c12.O=S(=O)=O
InChIInChI=1S/C11H11NO4S.O3S/c1-16-10-6-8(17(13,14)15)5-7-3-2-4-9(12)11(7)10;1-4(2)3/h2-6H,12H2,1H3,(H,13,14,15);
InChIKeyBSWPZZSSCWOPRL-UHFFFAOYSA-N
MW333.34 g/mol
LogP0.67
Rot. Bonds2

About 5-amino-4-methoxynaphthalene-2-sulfonic acid;sulfur trioxide

5-amino-4-methoxynaphthalene-2-sulfonic acid;sulfur trioxide (PubChem CID 157451766) has the molecular formula C11H11NO7S2 and a molecular weight of 333.34 g/mol. Its IUPAC name is 5-amino-4-methoxynaphthalene-2-sulfonic acid;sulfur trioxide.

Molecular Properties

Compound Name5-amino-4-methoxynaphthalene-2-sulfonic acid;sulfur trioxide
PubChem CID157451766
Molecular FormulaC11H11NO7S2
Molecular Weight333.34 g/mol
Exact Mass333.00
IUPAC Name5-amino-4-methoxynaphthalene-2-sulfonic acid;sulfur trioxide
SMILESCOc1cc(S(=O)(=O)O)cc2cccc(N)c12.O=S(=O)=O
InChIInChI=1S/C11H11NO4S.O3S/c1-16-10-6-8(17(13,14)15)5-7-3-2-4-9(12)11(7)10;1-4(2)3/h2-6H,12H2,1H3,(H,13,14,15);
InChIKeyBSWPZZSSCWOPRL-UHFFFAOYSA-N
XLogP0.67
TPSA140.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-amino-3,5-dimethoxybenzenesulfonic acid
CID 139685863
4-amino-5-hydroxynaphthalene-1,7-disulfonic acid;5-amino-4-hydroxynaphthalene-2-sulfonic acid;sulfur trioxide
CID 158624379
8-amino-3-hydroxynaphthalene-1,2-disulfonic acid
CID 174828574
3-amino-4-methoxybenzenesulfonic acid;molecular nitrogen
CID 175429232
2-methoxyaniline;4-(sulfonylamino)benzenesulfonic acid
CID 21401165
4-methoxy-8-methylnaphthalene-2-sulfonic acid
CID 154521402
naphthalene-1,3,8-trisulfonic acid
CID 18676649
magnesium;5-aminonaphthalene-2-sulfonic acid;hydride
CID 175063134
3-[(4-amino-3-methoxyphenyl)sulfonylamino]benzenesulfonic acid
CID 54467936
6-(4-amino-3-methoxyanilino)naphthalene-2-sulfonic acid
CID 143837185
6-amino-8-methoxynaphthalen-1-ol
CID 105443482
calcium;3,4-dimethoxybenzenesulfonic acid;hydride
CID 174743928

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-methoxynaphthalene-2-sulfonic acid;sulfur trioxide?
The IUPAC name of 5-amino-4-methoxynaphthalene-2-sulfonic acid;sulfur trioxide (CID 157451766) is 5-amino-4-methoxynaphthalene-2-sulfonic acid;sulfur trioxide.
What is the SMILES notation for 5-amino-4-methoxynaphthalene-2-sulfonic acid;sulfur trioxide?
The canonical SMILES for 5-amino-4-methoxynaphthalene-2-sulfonic acid;sulfur trioxide is COc1cc(S(=O)(=O)O)cc2cccc(N)c12.O=S(=O)=O.
What is the InChIKey of 5-amino-4-methoxynaphthalene-2-sulfonic acid;sulfur trioxide?
The InChIKey is BSWPZZSSCWOPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S.O3S/c1-16-10-6-8(17(13,14)15)5-7-3-2-4-9(12)11(7)10;1-4(2)3/h2-6H,12H2,1H3,(H,13,14,15);.
What are the key properties of 5-amino-4-methoxynaphthalene-2-sulfonic acid;sulfur trioxide?
5-amino-4-methoxynaphthalene-2-sulfonic acid;sulfur trioxide has a molecular weight of 333.34 g/mol, XLogP of 0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-methoxynaphthalene-2-sulfonic acid;sulfur trioxide is sourced from PubChem (CID 157451766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).