ethane;methyl methanesulfonate;naphthalene;(1-phosphanylethylideneamino) methanesulfonate

C29H42NO6PS2 — CID 90747230

IUPACethane;methyl methanesulfonate;naphthalene;(1-phosphanylethylideneamino) methanesulfonate
SMILESCC.CC.CC(P)=NOS(C)(=O)=O.COS(C)(=O)=O.c1ccc2ccccc2c1.c1ccc2ccccc2c1
InChIInChI=1S/2C10H8.C3H8NO3PS.C2H6O3S.2C2H6/c2*1-2-6-10-8-4-3-7-9(10)5-1;1-3(8)4-7-9(2,5)6;1-5-6(2,3)4;2*1-2/h2*1-8H;8H2,1-2H3;1-2H3;2*1-2H3
InChIKeyPLDJTUHDTKKGRT-UHFFFAOYSA-N
MW595.76 g/mol
LogP7.50
Rot. Bonds3

About ethane;methyl methanesulfonate;naphthalene;(1-phosphanylethylideneamino) methanesulfonate

ethane;methyl methanesulfonate;naphthalene;(1-phosphanylethylideneamino) methanesulfonate (PubChem CID 90747230) has the molecular formula C29H42NO6PS2 and a molecular weight of 595.76 g/mol. Its IUPAC name is ethane;methyl methanesulfonate;naphthalene;(1-phosphanylethylideneamino) methanesulfonate.

Molecular Properties

Compound Nameethane;methyl methanesulfonate;naphthalene;(1-phosphanylethylideneamino) methanesulfonate
PubChem CID90747230
Molecular FormulaC29H42NO6PS2
Molecular Weight595.76 g/mol
Exact Mass595.22
IUPAC Nameethane;methyl methanesulfonate;naphthalene;(1-phosphanylethylideneamino) methanesulfonate
SMILESCC.CC.CC(P)=NOS(C)(=O)=O.COS(C)(=O)=O.c1ccc2ccccc2c1.c1ccc2ccccc2c1
InChIInChI=1S/2C10H8.C3H8NO3PS.C2H6O3S.2C2H6/c2*1-2-6-10-8-4-3-7-9(10)5-1;1-3(8)4-7-9(2,5)6;1-5-6(2,3)4;2*1-2/h2*1-8H;8H2,1-2H3;1-2H3;2*1-2H3
InChIKeyPLDJTUHDTKKGRT-UHFFFAOYSA-N
XLogP7.50
TPSA99.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.76
LogP ≤ 57.50
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': 'phosphor', '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;methyl methanesulfonate;naphthalene;(1-phosphanylethylideneamino) methanesulfonate?
The IUPAC name of ethane;methyl methanesulfonate;naphthalene;(1-phosphanylethylideneamino) methanesulfonate (CID 90747230) is ethane;methyl methanesulfonate;naphthalene;(1-phosphanylethylideneamino) methanesulfonate.
What is the SMILES notation for ethane;methyl methanesulfonate;naphthalene;(1-phosphanylethylideneamino) methanesulfonate?
The canonical SMILES for ethane;methyl methanesulfonate;naphthalene;(1-phosphanylethylideneamino) methanesulfonate is CC.CC.CC(P)=NOS(C)(=O)=O.COS(C)(=O)=O.c1ccc2ccccc2c1.c1ccc2ccccc2c1.
What is the InChIKey of ethane;methyl methanesulfonate;naphthalene;(1-phosphanylethylideneamino) methanesulfonate?
The InChIKey is PLDJTUHDTKKGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H8.C3H8NO3PS.C2H6O3S.2C2H6/c2*1-2-6-10-8-4-3-7-9(10)5-1;1-3(8)4-7-9(2,5)6;1-5-6(2,3)4;2*1-2/h2*1-8H;8H2,1-2H3;1-2H3;2*1-2H3.
What are the key properties of ethane;methyl methanesulfonate;naphthalene;(1-phosphanylethylideneamino) methanesulfonate?
ethane;methyl methanesulfonate;naphthalene;(1-phosphanylethylideneamino) methanesulfonate has a molecular weight of 595.76 g/mol, XLogP of 7.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl methanesulfonate;naphthalene;(1-phosphanylethylideneamino) methanesulfonate is sourced from PubChem (CID 90747230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).