2-methylaniline;naphthalene-1-sulfonic acid

C17H17NO3S — CID 87775732

IUPAC2-methylaniline;naphthalene-1-sulfonic acid
SMILESCc1ccccc1N.O=S(=O)(O)c1cccc2ccccc12
InChIInChI=1S/C10H8O3S.C7H9N/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;1-6-4-2-3-5-7(6)8/h1-7H,(H,11,12,13);2-5H,8H2,1H3
InChIKeyVAUAJYLNZCOKIW-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.66
Rot. Bonds1

About 2-methylaniline;naphthalene-1-sulfonic acid

2-methylaniline;naphthalene-1-sulfonic acid (PubChem CID 87775732) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-methylaniline;naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name2-methylaniline;naphthalene-1-sulfonic acid
PubChem CID87775732
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name2-methylaniline;naphthalene-1-sulfonic acid
SMILESCc1ccccc1N.O=S(=O)(O)c1cccc2ccccc12
InChIInChI=1S/C10H8O3S.C7H9N/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;1-6-4-2-3-5-7(6)8/h1-7H,(H,11,12,13);2-5H,8H2,1H3
InChIKeyVAUAJYLNZCOKIW-UHFFFAOYSA-N
XLogP3.66
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.66
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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Frequently Asked Questions

What is the IUPAC name of 2-methylaniline;naphthalene-1-sulfonic acid?
The IUPAC name of 2-methylaniline;naphthalene-1-sulfonic acid (CID 87775732) is 2-methylaniline;naphthalene-1-sulfonic acid.
What is the SMILES notation for 2-methylaniline;naphthalene-1-sulfonic acid?
The canonical SMILES for 2-methylaniline;naphthalene-1-sulfonic acid is Cc1ccccc1N.O=S(=O)(O)c1cccc2ccccc12.
What is the InChIKey of 2-methylaniline;naphthalene-1-sulfonic acid?
The InChIKey is VAUAJYLNZCOKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O3S.C7H9N/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;1-6-4-2-3-5-7(6)8/h1-7H,(H,11,12,13);2-5H,8H2,1H3.
What are the key properties of 2-methylaniline;naphthalene-1-sulfonic acid?
2-methylaniline;naphthalene-1-sulfonic acid has a molecular weight of 315.39 g/mol, XLogP of 3.66, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylaniline;naphthalene-1-sulfonic acid is sourced from PubChem (CID 87775732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).