2-(3,4-dihydro-2H-naphthalen-1-ylideneamino)benzenesulfonate

C16H14NO3S- — CID 138111087

IUPAC2-(3,4-dihydro-2H-naphthalen-1-ylideneamino)benzenesulfonate
SMILESO=S(=O)([O-])c1ccccc1/N=C1\CCCc2ccccc21
InChIInChI=1S/C16H15NO3S/c18-21(19,20)16-11-4-3-9-15(16)17-14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11H,5,7,10H2,(H,18,19,20)/p-1/b17-14+
InChIKeyLUOVNGKEODPVRS-SAPNQHFASA-M
MW300.36 g/mol
LogP3.05
Rot. Bonds2

About 2-(3,4-dihydro-2H-naphthalen-1-ylideneamino)benzenesulfonate

2-(3,4-dihydro-2H-naphthalen-1-ylideneamino)benzenesulfonate (PubChem CID 138111087) has the molecular formula C16H14NO3S- and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-naphthalen-1-ylideneamino)benzenesulfonate.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-naphthalen-1-ylideneamino)benzenesulfonate
PubChem CID138111087
Molecular FormulaC16H14NO3S-
Molecular Weight300.36 g/mol
Exact Mass300.07
IUPAC Name2-(3,4-dihydro-2H-naphthalen-1-ylideneamino)benzenesulfonate
SMILESO=S(=O)([O-])c1ccccc1/N=C1\CCCc2ccccc21
InChIInChI=1S/C16H15NO3S/c18-21(19,20)16-11-4-3-9-15(16)17-14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11H,5,7,10H2,(H,18,19,20)/p-1/b17-14+
InChIKeyLUOVNGKEODPVRS-SAPNQHFASA-M
XLogP3.05
TPSA69.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-(3,4-dihydro-2H-naphthalen-1-ylideneamino)benzenesulfonate?
The IUPAC name of 2-(3,4-dihydro-2H-naphthalen-1-ylideneamino)benzenesulfonate (CID 138111087) is 2-(3,4-dihydro-2H-naphthalen-1-ylideneamino)benzenesulfonate.
What is the SMILES notation for 2-(3,4-dihydro-2H-naphthalen-1-ylideneamino)benzenesulfonate?
The canonical SMILES for 2-(3,4-dihydro-2H-naphthalen-1-ylideneamino)benzenesulfonate is O=S(=O)([O-])c1ccccc1/N=C1\CCCc2ccccc21.
What is the InChIKey of 2-(3,4-dihydro-2H-naphthalen-1-ylideneamino)benzenesulfonate?
The InChIKey is LUOVNGKEODPVRS-SAPNQHFASA-M. The full InChI is InChI=1S/C16H15NO3S/c18-21(19,20)16-11-4-3-9-15(16)17-14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11H,5,7,10H2,(H,18,19,20)/p-1/b17-14+.
What are the key properties of 2-(3,4-dihydro-2H-naphthalen-1-ylideneamino)benzenesulfonate?
2-(3,4-dihydro-2H-naphthalen-1-ylideneamino)benzenesulfonate has a molecular weight of 300.36 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-naphthalen-1-ylideneamino)benzenesulfonate is sourced from PubChem (CID 138111087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).