dicyclohexylphosphanyl 2,4-dimethoxy-3-phenylbenzenesulfonate

C26H35O5PS — CID 88920864

IUPACdicyclohexylphosphanyl 2,4-dimethoxy-3-phenylbenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)OP(C2CCCCC2)C2CCCCC2)c(OC)c1-c1ccccc1
InChIInChI=1S/C26H35O5PS/c1-29-23-18-19-24(26(30-2)25(23)20-12-6-3-7-13-20)33(27,28)31-32(21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3,6-7,12-13,18-19,21-22H,4-5,8-11,14-17H2,1-2H3
InChIKeyUVDPPHIRXGLADX-UHFFFAOYSA-N
MW490.60 g/mol
LogP7.14
Rot. Bonds8

About dicyclohexylphosphanyl 2,4-dimethoxy-3-phenylbenzenesulfonate

dicyclohexylphosphanyl 2,4-dimethoxy-3-phenylbenzenesulfonate (PubChem CID 88920864) has the molecular formula C26H35O5PS and a molecular weight of 490.60 g/mol. Its IUPAC name is dicyclohexylphosphanyl 2,4-dimethoxy-3-phenylbenzenesulfonate.

Molecular Properties

Compound Namedicyclohexylphosphanyl 2,4-dimethoxy-3-phenylbenzenesulfonate
PubChem CID88920864
Molecular FormulaC26H35O5PS
Molecular Weight490.60 g/mol
Exact Mass490.19
IUPAC Namedicyclohexylphosphanyl 2,4-dimethoxy-3-phenylbenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)OP(C2CCCCC2)C2CCCCC2)c(OC)c1-c1ccccc1
InChIInChI=1S/C26H35O5PS/c1-29-23-18-19-24(26(30-2)25(23)20-12-6-3-7-13-20)33(27,28)31-32(21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3,6-7,12-13,18-19,21-22H,4-5,8-11,14-17H2,1-2H3
InChIKeyUVDPPHIRXGLADX-UHFFFAOYSA-N
XLogP7.14
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dicyclohexylphosphanyl 2,4-dimethoxy-3-phenylbenzenesulfonate?
The IUPAC name of dicyclohexylphosphanyl 2,4-dimethoxy-3-phenylbenzenesulfonate (CID 88920864) is dicyclohexylphosphanyl 2,4-dimethoxy-3-phenylbenzenesulfonate.
What is the SMILES notation for dicyclohexylphosphanyl 2,4-dimethoxy-3-phenylbenzenesulfonate?
The canonical SMILES for dicyclohexylphosphanyl 2,4-dimethoxy-3-phenylbenzenesulfonate is COc1ccc(S(=O)(=O)OP(C2CCCCC2)C2CCCCC2)c(OC)c1-c1ccccc1.
What is the InChIKey of dicyclohexylphosphanyl 2,4-dimethoxy-3-phenylbenzenesulfonate?
The InChIKey is UVDPPHIRXGLADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35O5PS/c1-29-23-18-19-24(26(30-2)25(23)20-12-6-3-7-13-20)33(27,28)31-32(21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3,6-7,12-13,18-19,21-22H,4-5,8-11,14-17H2,1-2H3.
What are the key properties of dicyclohexylphosphanyl 2,4-dimethoxy-3-phenylbenzenesulfonate?
dicyclohexylphosphanyl 2,4-dimethoxy-3-phenylbenzenesulfonate has a molecular weight of 490.60 g/mol, XLogP of 7.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexylphosphanyl 2,4-dimethoxy-3-phenylbenzenesulfonate is sourced from PubChem (CID 88920864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).