8-(N-propan-2-ylanilino)naphthalene-1-sulfonic acid

C19H19NO3S — CID 89289102

IUPAC8-(N-propan-2-ylanilino)naphthalene-1-sulfonic acid
SMILESCC(C)N(c1ccccc1)c1cccc2cccc(S(=O)(=O)O)c12
InChIInChI=1S/C19H19NO3S/c1-14(2)20(16-10-4-3-5-11-16)17-12-6-8-15-9-7-13-18(19(15)17)24(21,22)23/h3-14H,1-2H3,(H,21,22,23)
InChIKeyRACAMHFITMDILL-UHFFFAOYSA-N
MW341.43 g/mol
LogP4.63
Rot. Bonds4

About 8-(N-propan-2-ylanilino)naphthalene-1-sulfonic acid

8-(N-propan-2-ylanilino)naphthalene-1-sulfonic acid (PubChem CID 89289102) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is 8-(N-propan-2-ylanilino)naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name8-(N-propan-2-ylanilino)naphthalene-1-sulfonic acid
PubChem CID89289102
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC Name8-(N-propan-2-ylanilino)naphthalene-1-sulfonic acid
SMILESCC(C)N(c1ccccc1)c1cccc2cccc(S(=O)(=O)O)c12
InChIInChI=1S/C19H19NO3S/c1-14(2)20(16-10-4-3-5-11-16)17-12-6-8-15-9-7-13-18(19(15)17)24(21,22)23/h3-14H,1-2H3,(H,21,22,23)
InChIKeyRACAMHFITMDILL-UHFFFAOYSA-N
XLogP4.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(N-propan-2-ylanilino)naphthalene-1-sulfonic acid?
The IUPAC name of 8-(N-propan-2-ylanilino)naphthalene-1-sulfonic acid (CID 89289102) is 8-(N-propan-2-ylanilino)naphthalene-1-sulfonic acid.
What is the SMILES notation for 8-(N-propan-2-ylanilino)naphthalene-1-sulfonic acid?
The canonical SMILES for 8-(N-propan-2-ylanilino)naphthalene-1-sulfonic acid is CC(C)N(c1ccccc1)c1cccc2cccc(S(=O)(=O)O)c12.
What is the InChIKey of 8-(N-propan-2-ylanilino)naphthalene-1-sulfonic acid?
The InChIKey is RACAMHFITMDILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3S/c1-14(2)20(16-10-4-3-5-11-16)17-12-6-8-15-9-7-13-18(19(15)17)24(21,22)23/h3-14H,1-2H3,(H,21,22,23).
What are the key properties of 8-(N-propan-2-ylanilino)naphthalene-1-sulfonic acid?
8-(N-propan-2-ylanilino)naphthalene-1-sulfonic acid has a molecular weight of 341.43 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(N-propan-2-ylanilino)naphthalene-1-sulfonic acid is sourced from PubChem (CID 89289102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).