ethane;(4-methylsulfonyloxyiminopentan-2-ylideneamino) methanesulfonate;naphthalene

C31H42N2O6S2 — CID 90811602

IUPACethane;(4-methylsulfonyloxyiminopentan-2-ylideneamino) methanesulfonate;naphthalene
SMILESCC.CC.CC(CC(C)=NOS(C)(=O)=O)=NOS(C)(=O)=O.c1ccc2ccccc2c1.c1ccc2ccccc2c1
InChIInChI=1S/2C10H8.C7H14N2O6S2.2C2H6/c2*1-2-6-10-8-4-3-7-9(10)5-1;1-6(8-14-16(3,10)11)5-7(2)9-15-17(4,12)13;2*1-2/h2*1-8H;5H2,1-4H3;2*1-2H3
InChIKeyLISBNWYQTGEJHU-UHFFFAOYSA-N
MW602.82 g/mol
LogP7.81
Rot. Bonds6

About ethane;(4-methylsulfonyloxyiminopentan-2-ylideneamino) methanesulfonate;naphthalene

ethane;(4-methylsulfonyloxyiminopentan-2-ylideneamino) methanesulfonate;naphthalene (PubChem CID 90811602) has the molecular formula C31H42N2O6S2 and a molecular weight of 602.82 g/mol. Its IUPAC name is ethane;(4-methylsulfonyloxyiminopentan-2-ylideneamino) methanesulfonate;naphthalene.

Molecular Properties

Compound Nameethane;(4-methylsulfonyloxyiminopentan-2-ylideneamino) methanesulfonate;naphthalene
PubChem CID90811602
Molecular FormulaC31H42N2O6S2
Molecular Weight602.82 g/mol
Exact Mass602.25
IUPAC Nameethane;(4-methylsulfonyloxyiminopentan-2-ylideneamino) methanesulfonate;naphthalene
SMILESCC.CC.CC(CC(C)=NOS(C)(=O)=O)=NOS(C)(=O)=O.c1ccc2ccccc2c1.c1ccc2ccccc2c1
InChIInChI=1S/2C10H8.C7H14N2O6S2.2C2H6/c2*1-2-6-10-8-4-3-7-9(10)5-1;1-6(8-14-16(3,10)11)5-7(2)9-15-17(4,12)13;2*1-2/h2*1-8H;5H2,1-4H3;2*1-2H3
InChIKeyLISBNWYQTGEJHU-UHFFFAOYSA-N
XLogP7.81
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.82
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 ethane;(4-methylsulfonyloxyiminopentan-2-ylideneamino) methanesulfonate;naphthalene?
The IUPAC name of ethane;(4-methylsulfonyloxyiminopentan-2-ylideneamino) methanesulfonate;naphthalene (CID 90811602) is ethane;(4-methylsulfonyloxyiminopentan-2-ylideneamino) methanesulfonate;naphthalene.
What is the SMILES notation for ethane;(4-methylsulfonyloxyiminopentan-2-ylideneamino) methanesulfonate;naphthalene?
The canonical SMILES for ethane;(4-methylsulfonyloxyiminopentan-2-ylideneamino) methanesulfonate;naphthalene is CC.CC.CC(CC(C)=NOS(C)(=O)=O)=NOS(C)(=O)=O.c1ccc2ccccc2c1.c1ccc2ccccc2c1.
What is the InChIKey of ethane;(4-methylsulfonyloxyiminopentan-2-ylideneamino) methanesulfonate;naphthalene?
The InChIKey is LISBNWYQTGEJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H8.C7H14N2O6S2.2C2H6/c2*1-2-6-10-8-4-3-7-9(10)5-1;1-6(8-14-16(3,10)11)5-7(2)9-15-17(4,12)13;2*1-2/h2*1-8H;5H2,1-4H3;2*1-2H3.
What are the key properties of ethane;(4-methylsulfonyloxyiminopentan-2-ylideneamino) methanesulfonate;naphthalene?
ethane;(4-methylsulfonyloxyiminopentan-2-ylideneamino) methanesulfonate;naphthalene has a molecular weight of 602.82 g/mol, XLogP of 7.81, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4-methylsulfonyloxyiminopentan-2-ylideneamino) methanesulfonate;naphthalene is sourced from PubChem (CID 90811602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).