2-[3-[bis(diethoxyphosphorylmethyl)amino]propyl]-4-methylbenzenesulfonic acid

C20H37NO9P2S — CID 90358903

IUPAC2-[3-[bis(diethoxyphosphorylmethyl)amino]propyl]-4-methylbenzenesulfonic acid
SMILESCCOP(=O)(CN(CCCc1cc(C)ccc1S(=O)(=O)O)CP(=O)(OCC)OCC)OCC
InChIInChI=1S/C20H37NO9P2S/c1-6-27-31(22,28-7-2)16-21(17-32(23,29-8-3)30-9-4)14-10-11-19-15-18(5)12-13-20(19)33(24,25)26/h12-13,15H,6-11,14,16-17H2,1-5H3,(H,24,25,26)
InChIKeyKJWTYHVACRCOAA-UHFFFAOYSA-N
MW529.53 g/mol
LogP4.92
Rot. Bonds17

About 2-[3-[bis(diethoxyphosphorylmethyl)amino]propyl]-4-methylbenzenesulfonic acid

2-[3-[bis(diethoxyphosphorylmethyl)amino]propyl]-4-methylbenzenesulfonic acid (PubChem CID 90358903) has the molecular formula C20H37NO9P2S and a molecular weight of 529.53 g/mol. Its IUPAC name is 2-[3-[bis(diethoxyphosphorylmethyl)amino]propyl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[3-[bis(diethoxyphosphorylmethyl)amino]propyl]-4-methylbenzenesulfonic acid
PubChem CID90358903
Molecular FormulaC20H37NO9P2S
Molecular Weight529.53 g/mol
Exact Mass529.17
IUPAC Name2-[3-[bis(diethoxyphosphorylmethyl)amino]propyl]-4-methylbenzenesulfonic acid
SMILESCCOP(=O)(CN(CCCc1cc(C)ccc1S(=O)(=O)O)CP(=O)(OCC)OCC)OCC
InChIInChI=1S/C20H37NO9P2S/c1-6-27-31(22,28-7-2)16-21(17-32(23,29-8-3)30-9-4)14-10-11-19-15-18(5)12-13-20(19)33(24,25)26/h12-13,15H,6-11,14,16-17H2,1-5H3,(H,24,25,26)
InChIKeyKJWTYHVACRCOAA-UHFFFAOYSA-N
XLogP4.92
TPSA128.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.53
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-octadecylbenzenesulfonic acid
CID 54163879
4-methyl-2-[3-[3-[3-(5-methyl-2-sulfophenyl)propyl]phenyl]propyl]benzenesulfonic acid
CID 129185635
4-methyl-2-(5-methylheptyl)benzenesulfonic acid
CID 20534379
2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]-4-methylbenzenesulfonic acid
CID 87295154
4-methyl-2-(2-phenylethyl)benzenesulfonic acid
CID 19769457
2-(fluoromethyl)-4-methylbenzenesulfonic acid
CID 87154688
4-methyl-2-[1,1,2,2-tetradeuterio-2-(5-methyl-2-sulfophenyl)ethyl]benzenesulfonic acid
CID 175863440
4-methyl-2-[12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecyl]benzenesulfonic acid
CID 175345201
2-(2-formamidoethyl)-4-methylbenzenesulfonic acid
CID 88823138
2-[2-(N-ethyl-4-nitroanilino)ethyl]-4-methylbenzenesulfonic acid
CID 87484487
2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-4-methylbenzenesulfonic acid
CID 56639315
2-[3-[bis(4-fluorophenyl)methoxy]propyl]-4-methylbenzenesulfonic acid
CID 88599160

Frequently Asked Questions

What is the IUPAC name of 2-[3-[bis(diethoxyphosphorylmethyl)amino]propyl]-4-methylbenzenesulfonic acid?
The IUPAC name of 2-[3-[bis(diethoxyphosphorylmethyl)amino]propyl]-4-methylbenzenesulfonic acid (CID 90358903) is 2-[3-[bis(diethoxyphosphorylmethyl)amino]propyl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[3-[bis(diethoxyphosphorylmethyl)amino]propyl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[3-[bis(diethoxyphosphorylmethyl)amino]propyl]-4-methylbenzenesulfonic acid is CCOP(=O)(CN(CCCc1cc(C)ccc1S(=O)(=O)O)CP(=O)(OCC)OCC)OCC.
What is the InChIKey of 2-[3-[bis(diethoxyphosphorylmethyl)amino]propyl]-4-methylbenzenesulfonic acid?
The InChIKey is KJWTYHVACRCOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO9P2S/c1-6-27-31(22,28-7-2)16-21(17-32(23,29-8-3)30-9-4)14-10-11-19-15-18(5)12-13-20(19)33(24,25)26/h12-13,15H,6-11,14,16-17H2,1-5H3,(H,24,25,26).
What are the key properties of 2-[3-[bis(diethoxyphosphorylmethyl)amino]propyl]-4-methylbenzenesulfonic acid?
2-[3-[bis(diethoxyphosphorylmethyl)amino]propyl]-4-methylbenzenesulfonic acid has a molecular weight of 529.53 g/mol, XLogP of 4.92, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[bis(diethoxyphosphorylmethyl)amino]propyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 90358903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).