[(2-naphthalen-1-ylfluoren-1-ylidene)amino] octane-1-sulfonate

C31H31NO3S — CID 150104091

IUPAC[(2-naphthalen-1-ylfluoren-1-ylidene)amino] octane-1-sulfonate
SMILESCCCCCCCCS(=O)(=O)ON=C1C2=Cc3ccccc3C2=CC=C1c1cccc2ccccc12
InChIInChI=1S/C31H31NO3S/c1-2-3-4-5-6-11-21-36(33,34)35-32-31-29(27-18-12-15-23-13-7-9-16-25(23)27)20-19-28-26-17-10-8-14-24(26)22-30(28)31/h7-10,12-20,22H,2-6,11,21H2,1H3
InChIKeyDVWHHYGJTQELKE-UHFFFAOYSA-N
MW497.66 g/mol
LogP7.78
Rot. Bonds10

About [(2-naphthalen-1-ylfluoren-1-ylidene)amino] octane-1-sulfonate

[(2-naphthalen-1-ylfluoren-1-ylidene)amino] octane-1-sulfonate (PubChem CID 150104091) has the molecular formula C31H31NO3S and a molecular weight of 497.66 g/mol. Its IUPAC name is [(2-naphthalen-1-ylfluoren-1-ylidene)amino] octane-1-sulfonate.

Molecular Properties

Compound Name[(2-naphthalen-1-ylfluoren-1-ylidene)amino] octane-1-sulfonate
PubChem CID150104091
Molecular FormulaC31H31NO3S
Molecular Weight497.66 g/mol
Exact Mass497.20
IUPAC Name[(2-naphthalen-1-ylfluoren-1-ylidene)amino] octane-1-sulfonate
SMILESCCCCCCCCS(=O)(=O)ON=C1C2=Cc3ccccc3C2=CC=C1c1cccc2ccccc12
InChIInChI=1S/C31H31NO3S/c1-2-3-4-5-6-11-21-36(33,34)35-32-31-29(27-18-12-15-23-13-7-9-16-25(23)27)20-19-28-26-17-10-8-14-24(26)22-30(28)31/h7-10,12-20,22H,2-6,11,21H2,1H3
InChIKeyDVWHHYGJTQELKE-UHFFFAOYSA-N
XLogP7.78
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.66
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [(2-naphthalen-1-ylfluoren-1-ylidene)amino] octane-1-sulfonate?
The IUPAC name of [(2-naphthalen-1-ylfluoren-1-ylidene)amino] octane-1-sulfonate (CID 150104091) is [(2-naphthalen-1-ylfluoren-1-ylidene)amino] octane-1-sulfonate.
What is the SMILES notation for [(2-naphthalen-1-ylfluoren-1-ylidene)amino] octane-1-sulfonate?
The canonical SMILES for [(2-naphthalen-1-ylfluoren-1-ylidene)amino] octane-1-sulfonate is CCCCCCCCS(=O)(=O)ON=C1C2=Cc3ccccc3C2=CC=C1c1cccc2ccccc12.
What is the InChIKey of [(2-naphthalen-1-ylfluoren-1-ylidene)amino] octane-1-sulfonate?
The InChIKey is DVWHHYGJTQELKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO3S/c1-2-3-4-5-6-11-21-36(33,34)35-32-31-29(27-18-12-15-23-13-7-9-16-25(23)27)20-19-28-26-17-10-8-14-24(26)22-30(28)31/h7-10,12-20,22H,2-6,11,21H2,1H3.
What are the key properties of [(2-naphthalen-1-ylfluoren-1-ylidene)amino] octane-1-sulfonate?
[(2-naphthalen-1-ylfluoren-1-ylidene)amino] octane-1-sulfonate has a molecular weight of 497.66 g/mol, XLogP of 7.78, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-naphthalen-1-ylfluoren-1-ylidene)amino] octane-1-sulfonate is sourced from PubChem (CID 150104091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).