7-amino-4-methylnaphthalene-2-sulfonic acid;ethane

C15H23NO3S — CID 144520469

IUPAC7-amino-4-methylnaphthalene-2-sulfonic acid;ethane
SMILESCC.CC.Cc1cc(S(=O)(=O)O)cc2cc(N)ccc12
InChIInChI=1S/C11H11NO3S.2C2H6/c1-7-4-10(16(13,14)15)6-8-5-9(12)2-3-11(7)8;2*1-2/h2-6H,12H2,1H3,(H,13,14,15);2*1-2H3
InChIKeyROKKYNRDUFQUHR-UHFFFAOYSA-N
MW297.42 g/mol
LogP4.03
Rot. Bonds1

About 7-amino-4-methylnaphthalene-2-sulfonic acid;ethane

7-amino-4-methylnaphthalene-2-sulfonic acid;ethane (PubChem CID 144520469) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is 7-amino-4-methylnaphthalene-2-sulfonic acid;ethane.

Molecular Properties

Compound Name7-amino-4-methylnaphthalene-2-sulfonic acid;ethane
PubChem CID144520469
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name7-amino-4-methylnaphthalene-2-sulfonic acid;ethane
SMILESCC.CC.Cc1cc(S(=O)(=O)O)cc2cc(N)ccc12
InChIInChI=1S/C11H11NO3S.2C2H6/c1-7-4-10(16(13,14)15)6-8-5-9(12)2-3-11(7)8;2*1-2/h2-6H,12H2,1H3,(H,13,14,15);2*1-2H3
InChIKeyROKKYNRDUFQUHR-UHFFFAOYSA-N
XLogP4.03
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

6-amino-3-sulfonaphthalen-1-olate
CID 163421905
4-methylnaphthalene-2-sulfonic acid
CID 15706019
CID 87753732
CID 87753732
7-[(4-amino-2-methylphenyl)diazenyl]naphthalene-1,3,6-trisulfonic acid
CID 14618435
7-aminonaphthalene-1,3-disulfonic acid;tetrahydrate
CID 76962518
7-amino-4-hydroxynaphthalene-2-sulfonic acid;2-methoxy-4-methylbenzenesulfonic acid
CID 88689633
7-amino-4-(3-methylsulfonylprop-2-enoyloxy)naphthalene-2-sulfonic acid
CID 57281712
sodium 4-[(4-amino-2-methylphenyl)diazenyl]-3-methylbenzenesulfonic acid
CID 54609884
4-methyl-6-(methylamino)naphthalene-2-sulfonic acid
CID 54239227
4-methoxy-3,5-dimethylbenzenesulfonic acid
CID 13356603
CID 87126465
CID 87126465
4-aminobenzenesulfonic acid;copper
CID 174792931

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-methylnaphthalene-2-sulfonic acid;ethane?
The IUPAC name of 7-amino-4-methylnaphthalene-2-sulfonic acid;ethane (CID 144520469) is 7-amino-4-methylnaphthalene-2-sulfonic acid;ethane.
What is the SMILES notation for 7-amino-4-methylnaphthalene-2-sulfonic acid;ethane?
The canonical SMILES for 7-amino-4-methylnaphthalene-2-sulfonic acid;ethane is CC.CC.Cc1cc(S(=O)(=O)O)cc2cc(N)ccc12.
What is the InChIKey of 7-amino-4-methylnaphthalene-2-sulfonic acid;ethane?
The InChIKey is ROKKYNRDUFQUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S.2C2H6/c1-7-4-10(16(13,14)15)6-8-5-9(12)2-3-11(7)8;2*1-2/h2-6H,12H2,1H3,(H,13,14,15);2*1-2H3.
What are the key properties of 7-amino-4-methylnaphthalene-2-sulfonic acid;ethane?
7-amino-4-methylnaphthalene-2-sulfonic acid;ethane has a molecular weight of 297.42 g/mol, XLogP of 4.03, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-methylnaphthalene-2-sulfonic acid;ethane is sourced from PubChem (CID 144520469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).