ethane;ethanesulfonic acid;phenyl-[[2-[2-(phenylphosphanylmethyl)phenyl]phenyl]methyl]phosphane

C34H48O6P2S2 — CID 91103449

IUPACethane;ethanesulfonic acid;phenyl-[[2-[2-(phenylphosphanylmethyl)phenyl]phenyl]methyl]phosphane
SMILESCC.CC.CCS(=O)(=O)O.CCS(=O)(=O)O.c1ccc(PCc2ccccc2-c2ccccc2CPc2ccccc2)cc1
InChIInChI=1S/C26H24P2.2C2H6O3S.2C2H6/c1-3-13-23(14-4-1)27-19-21-11-7-9-17-25(21)26-18-10-8-12-22(26)20-28-24-15-5-2-6-16-24;2*1-2-6(3,4)5;2*1-2/h1-18,27-28H,19-20H2;2*2H2,1H3,(H,3,4,5);2*1-2H3
InChIKeyQLNBJZFYWIRXGW-UHFFFAOYSA-N
MW678.83 g/mol
LogP8.20
Rot. Bonds9

About ethane;ethanesulfonic acid;phenyl-[[2-[2-(phenylphosphanylmethyl)phenyl]phenyl]methyl]phosphane

ethane;ethanesulfonic acid;phenyl-[[2-[2-(phenylphosphanylmethyl)phenyl]phenyl]methyl]phosphane (PubChem CID 91103449) has the molecular formula C34H48O6P2S2 and a molecular weight of 678.83 g/mol. Its IUPAC name is ethane;ethanesulfonic acid;phenyl-[[2-[2-(phenylphosphanylmethyl)phenyl]phenyl]methyl]phosphane.

Molecular Properties

Compound Nameethane;ethanesulfonic acid;phenyl-[[2-[2-(phenylphosphanylmethyl)phenyl]phenyl]methyl]phosphane
PubChem CID91103449
Molecular FormulaC34H48O6P2S2
Molecular Weight678.83 g/mol
Exact Mass678.24
IUPAC Nameethane;ethanesulfonic acid;phenyl-[[2-[2-(phenylphosphanylmethyl)phenyl]phenyl]methyl]phosphane
SMILESCC.CC.CCS(=O)(=O)O.CCS(=O)(=O)O.c1ccc(PCc2ccccc2-c2ccccc2CPc2ccccc2)cc1
InChIInChI=1S/C26H24P2.2C2H6O3S.2C2H6/c1-3-13-23(14-4-1)27-19-21-11-7-9-17-25(21)26-18-10-8-12-22(26)20-28-24-15-5-2-6-16-24;2*1-2-6(3,4)5;2*1-2/h1-18,27-28H,19-20H2;2*2H2,1H3,(H,3,4,5);2*1-2H3
InChIKeyQLNBJZFYWIRXGW-UHFFFAOYSA-N
XLogP8.20
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.83
LogP ≤ 58.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;ethanesulfonic acid;phenyl-[[2-[2-(phenylphosphanylmethyl)phenyl]phenyl]methyl]phosphane?
The IUPAC name of ethane;ethanesulfonic acid;phenyl-[[2-[2-(phenylphosphanylmethyl)phenyl]phenyl]methyl]phosphane (CID 91103449) is ethane;ethanesulfonic acid;phenyl-[[2-[2-(phenylphosphanylmethyl)phenyl]phenyl]methyl]phosphane.
What is the SMILES notation for ethane;ethanesulfonic acid;phenyl-[[2-[2-(phenylphosphanylmethyl)phenyl]phenyl]methyl]phosphane?
The canonical SMILES for ethane;ethanesulfonic acid;phenyl-[[2-[2-(phenylphosphanylmethyl)phenyl]phenyl]methyl]phosphane is CC.CC.CCS(=O)(=O)O.CCS(=O)(=O)O.c1ccc(PCc2ccccc2-c2ccccc2CPc2ccccc2)cc1.
What is the InChIKey of ethane;ethanesulfonic acid;phenyl-[[2-[2-(phenylphosphanylmethyl)phenyl]phenyl]methyl]phosphane?
The InChIKey is QLNBJZFYWIRXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24P2.2C2H6O3S.2C2H6/c1-3-13-23(14-4-1)27-19-21-11-7-9-17-25(21)26-18-10-8-12-22(26)20-28-24-15-5-2-6-16-24;2*1-2-6(3,4)5;2*1-2/h1-18,27-28H,19-20H2;2*2H2,1H3,(H,3,4,5);2*1-2H3.
What are the key properties of ethane;ethanesulfonic acid;phenyl-[[2-[2-(phenylphosphanylmethyl)phenyl]phenyl]methyl]phosphane?
ethane;ethanesulfonic acid;phenyl-[[2-[2-(phenylphosphanylmethyl)phenyl]phenyl]methyl]phosphane has a molecular weight of 678.83 g/mol, XLogP of 8.20, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethanesulfonic acid;phenyl-[[2-[2-(phenylphosphanylmethyl)phenyl]phenyl]methyl]phosphane is sourced from PubChem (CID 91103449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).