ethane;(ethylideneamino) methanesulfonate;methyl methanesulfonate;naphthalene

C29H41NO6S2 — CID 91128236

IUPACethane;(ethylideneamino) methanesulfonate;methyl methanesulfonate;naphthalene
SMILESCC.CC.CC=NOS(C)(=O)=O.COS(C)(=O)=O.c1ccc2ccccc2c1.c1ccc2ccccc2c1
InChIInChI=1S/2C10H8.C3H7NO3S.C2H6O3S.2C2H6/c2*1-2-6-10-8-4-3-7-9(10)5-1;1-3-4-7-8(2,5)6;1-5-6(2,3)4;2*1-2/h2*1-8H;3H,1-2H3;1-2H3;2*1-2H3
InChIKeyMAQBMXAPUIJZDI-UHFFFAOYSA-N
MW563.78 g/mol
LogP7.29
Rot. Bonds3

About ethane;(ethylideneamino) methanesulfonate;methyl methanesulfonate;naphthalene

ethane;(ethylideneamino) methanesulfonate;methyl methanesulfonate;naphthalene (PubChem CID 91128236) has the molecular formula C29H41NO6S2 and a molecular weight of 563.78 g/mol. Its IUPAC name is ethane;(ethylideneamino) methanesulfonate;methyl methanesulfonate;naphthalene.

Molecular Properties

Compound Nameethane;(ethylideneamino) methanesulfonate;methyl methanesulfonate;naphthalene
PubChem CID91128236
Molecular FormulaC29H41NO6S2
Molecular Weight563.78 g/mol
Exact Mass563.24
IUPAC Nameethane;(ethylideneamino) methanesulfonate;methyl methanesulfonate;naphthalene
SMILESCC.CC.CC=NOS(C)(=O)=O.COS(C)(=O)=O.c1ccc2ccccc2c1.c1ccc2ccccc2c1
InChIInChI=1S/2C10H8.C3H7NO3S.C2H6O3S.2C2H6/c2*1-2-6-10-8-4-3-7-9(10)5-1;1-3-4-7-8(2,5)6;1-5-6(2,3)4;2*1-2/h2*1-8H;3H,1-2H3;1-2H3;2*1-2H3
InChIKeyMAQBMXAPUIJZDI-UHFFFAOYSA-N
XLogP7.29
TPSA99.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.78
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(ethylideneamino) methanesulfonate;methyl methanesulfonate;naphthalene?
The IUPAC name of ethane;(ethylideneamino) methanesulfonate;methyl methanesulfonate;naphthalene (CID 91128236) is ethane;(ethylideneamino) methanesulfonate;methyl methanesulfonate;naphthalene.
What is the SMILES notation for ethane;(ethylideneamino) methanesulfonate;methyl methanesulfonate;naphthalene?
The canonical SMILES for ethane;(ethylideneamino) methanesulfonate;methyl methanesulfonate;naphthalene is CC.CC.CC=NOS(C)(=O)=O.COS(C)(=O)=O.c1ccc2ccccc2c1.c1ccc2ccccc2c1.
What is the InChIKey of ethane;(ethylideneamino) methanesulfonate;methyl methanesulfonate;naphthalene?
The InChIKey is MAQBMXAPUIJZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H8.C3H7NO3S.C2H6O3S.2C2H6/c2*1-2-6-10-8-4-3-7-9(10)5-1;1-3-4-7-8(2,5)6;1-5-6(2,3)4;2*1-2/h2*1-8H;3H,1-2H3;1-2H3;2*1-2H3.
What are the key properties of ethane;(ethylideneamino) methanesulfonate;methyl methanesulfonate;naphthalene?
ethane;(ethylideneamino) methanesulfonate;methyl methanesulfonate;naphthalene has a molecular weight of 563.78 g/mol, XLogP of 7.29, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(ethylideneamino) methanesulfonate;methyl methanesulfonate;naphthalene is sourced from PubChem (CID 91128236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).