3-(2-dicyclohexylphosphanylphenyl)-2,4-dimethoxybenzenesulfonic acid

C26H35O5PS — CID 11555318

IUPAC3-(2-dicyclohexylphosphanylphenyl)-2,4-dimethoxybenzenesulfonic acid
SMILESCOc1ccc(S(=O)(=O)O)c(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C26H35O5PS/c1-30-22-17-18-24(33(27,28)29)26(31-2)25(22)21-15-9-10-16-23(21)32(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h9-10,15-20H,3-8,11-14H2,1-2H3,(H,27,28,29)
InChIKeyDPMQLOQXDNTHDW-UHFFFAOYSA-N
MW490.60 g/mol
LogP6.39
Rot. Bonds7

About 3-(2-dicyclohexylphosphanylphenyl)-2,4-dimethoxybenzenesulfonic acid

3-(2-dicyclohexylphosphanylphenyl)-2,4-dimethoxybenzenesulfonic acid (PubChem CID 11555318) has the molecular formula C26H35O5PS and a molecular weight of 490.60 g/mol. Its IUPAC name is 3-(2-dicyclohexylphosphanylphenyl)-2,4-dimethoxybenzenesulfonic acid.

Molecular Properties

Compound Name3-(2-dicyclohexylphosphanylphenyl)-2,4-dimethoxybenzenesulfonic acid
PubChem CID11555318
Molecular FormulaC26H35O5PS
Molecular Weight490.60 g/mol
Exact Mass490.19
IUPAC Name3-(2-dicyclohexylphosphanylphenyl)-2,4-dimethoxybenzenesulfonic acid
SMILESCOc1ccc(S(=O)(=O)O)c(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C26H35O5PS/c1-30-22-17-18-24(33(27,28)29)26(31-2)25(22)21-15-9-10-16-23(21)32(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h9-10,15-20H,3-8,11-14H2,1-2H3,(H,27,28,29)
InChIKeyDPMQLOQXDNTHDW-UHFFFAOYSA-N
XLogP6.39
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 56.39
H-Bond Donors ≤ 51
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 3-(2-dicyclohexylphosphanylphenyl)-2,4-dimethoxybenzenesulfonic acid?
The IUPAC name of 3-(2-dicyclohexylphosphanylphenyl)-2,4-dimethoxybenzenesulfonic acid (CID 11555318) is 3-(2-dicyclohexylphosphanylphenyl)-2,4-dimethoxybenzenesulfonic acid.
What is the SMILES notation for 3-(2-dicyclohexylphosphanylphenyl)-2,4-dimethoxybenzenesulfonic acid?
The canonical SMILES for 3-(2-dicyclohexylphosphanylphenyl)-2,4-dimethoxybenzenesulfonic acid is COc1ccc(S(=O)(=O)O)c(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 3-(2-dicyclohexylphosphanylphenyl)-2,4-dimethoxybenzenesulfonic acid?
The InChIKey is DPMQLOQXDNTHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35O5PS/c1-30-22-17-18-24(33(27,28)29)26(31-2)25(22)21-15-9-10-16-23(21)32(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h9-10,15-20H,3-8,11-14H2,1-2H3,(H,27,28,29).
What are the key properties of 3-(2-dicyclohexylphosphanylphenyl)-2,4-dimethoxybenzenesulfonic acid?
3-(2-dicyclohexylphosphanylphenyl)-2,4-dimethoxybenzenesulfonic acid has a molecular weight of 490.60 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-dicyclohexylphosphanylphenyl)-2,4-dimethoxybenzenesulfonic acid is sourced from PubChem (CID 11555318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).