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

C17H17NO4S — CID 3257995

IUPAC(3,4-dihydro-2H-naphthalen-1-ylideneamino) 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)ON=C2CCCc3ccccc32)cc1
InChIInChI=1S/C17H17NO4S/c1-21-14-9-11-15(12-10-14)23(19,20)22-18-17-8-4-6-13-5-2-3-7-16(13)17/h2-3,5,7,9-12H,4,6,8H2,1H3
InChIKeyMNNUHJVFCRWHII-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.14
Rot. Bonds4

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

(3,4-dihydro-2H-naphthalen-1-ylideneamino) 4-methoxybenzenesulfonate (PubChem CID 3257995) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is (3,4-dihydro-2H-naphthalen-1-ylideneamino) 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name(3,4-dihydro-2H-naphthalen-1-ylideneamino) 4-methoxybenzenesulfonate
PubChem CID3257995
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name(3,4-dihydro-2H-naphthalen-1-ylideneamino) 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)ON=C2CCCc3ccccc32)cc1
InChIInChI=1S/C17H17NO4S/c1-21-14-9-11-15(12-10-14)23(19,20)22-18-17-8-4-6-13-5-2-3-7-16(13)17/h2-3,5,7,9-12H,4,6,8H2,1H3
InChIKeyMNNUHJVFCRWHII-UHFFFAOYSA-N
XLogP3.14
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,4-dihydro-2H-naphthalen-1-ylideneamino) 4-methoxybenzenesulfonate?
The IUPAC name of (3,4-dihydro-2H-naphthalen-1-ylideneamino) 4-methoxybenzenesulfonate (CID 3257995) is (3,4-dihydro-2H-naphthalen-1-ylideneamino) 4-methoxybenzenesulfonate.
What is the SMILES notation for (3,4-dihydro-2H-naphthalen-1-ylideneamino) 4-methoxybenzenesulfonate?
The canonical SMILES for (3,4-dihydro-2H-naphthalen-1-ylideneamino) 4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)ON=C2CCCc3ccccc32)cc1.
What is the InChIKey of (3,4-dihydro-2H-naphthalen-1-ylideneamino) 4-methoxybenzenesulfonate?
The InChIKey is MNNUHJVFCRWHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-21-14-9-11-15(12-10-14)23(19,20)22-18-17-8-4-6-13-5-2-3-7-16(13)17/h2-3,5,7,9-12H,4,6,8H2,1H3.
What are the key properties of (3,4-dihydro-2H-naphthalen-1-ylideneamino) 4-methoxybenzenesulfonate?
(3,4-dihydro-2H-naphthalen-1-ylideneamino) 4-methoxybenzenesulfonate has a molecular weight of 331.39 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydro-2H-naphthalen-1-ylideneamino) 4-methoxybenzenesulfonate is sourced from PubChem (CID 3257995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).