6-dicyclohexylphosphanyl-4,6-dimethoxy-5-phenylcyclohexa-2,4-diene-1-sulfonic acid;hydrate

C26H39O6PS — CID 175212957

IUPAC6-dicyclohexylphosphanyl-4,6-dimethoxy-5-phenylcyclohexa-2,4-diene-1-sulfonic acid;hydrate
SMILESCOC1=C(c2ccccc2)C(OC)(P(C2CCCCC2)C2CCCCC2)C(S(=O)(=O)O)C=C1.O
InChIInChI=1S/C26H37O5PS.H2O/c1-30-23-18-19-24(33(27,28)29)26(31-2,25(23)20-12-6-3-7-13-20)32(21-14-8-4-9-15-21)22-16-10-5-11-17-22;/h3,6-7,12-13,18-19,21-22,24H,4-5,8-11,14-17H2,1-2H3,(H,27,28,29);1H2
InChIKeyXJMYYHJNBWLSQF-UHFFFAOYSA-N
MW510.63 g/mol
LogP5.54
Rot. Bonds7

About 6-dicyclohexylphosphanyl-4,6-dimethoxy-5-phenylcyclohexa-2,4-diene-1-sulfonic acid;hydrate

6-dicyclohexylphosphanyl-4,6-dimethoxy-5-phenylcyclohexa-2,4-diene-1-sulfonic acid;hydrate (PubChem CID 175212957) has the molecular formula C26H39O6PS and a molecular weight of 510.63 g/mol. Its IUPAC name is 6-dicyclohexylphosphanyl-4,6-dimethoxy-5-phenylcyclohexa-2,4-diene-1-sulfonic acid;hydrate.

Molecular Properties

Compound Name6-dicyclohexylphosphanyl-4,6-dimethoxy-5-phenylcyclohexa-2,4-diene-1-sulfonic acid;hydrate
PubChem CID175212957
Molecular FormulaC26H39O6PS
Molecular Weight510.63 g/mol
Exact Mass510.22
IUPAC Name6-dicyclohexylphosphanyl-4,6-dimethoxy-5-phenylcyclohexa-2,4-diene-1-sulfonic acid;hydrate
SMILESCOC1=C(c2ccccc2)C(OC)(P(C2CCCCC2)C2CCCCC2)C(S(=O)(=O)O)C=C1.O
InChIInChI=1S/C26H37O5PS.H2O/c1-30-23-18-19-24(33(27,28)29)26(31-2,25(23)20-12-6-3-7-13-20)32(21-14-8-4-9-15-21)22-16-10-5-11-17-22;/h3,6-7,12-13,18-19,21-22,24H,4-5,8-11,14-17H2,1-2H3,(H,27,28,29);1H2
InChIKeyXJMYYHJNBWLSQF-UHFFFAOYSA-N
XLogP5.54
TPSA104.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 55.54
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 6-dicyclohexylphosphanyl-4,6-dimethoxy-5-phenylcyclohexa-2,4-diene-1-sulfonic acid;hydrate?
The IUPAC name of 6-dicyclohexylphosphanyl-4,6-dimethoxy-5-phenylcyclohexa-2,4-diene-1-sulfonic acid;hydrate (CID 175212957) is 6-dicyclohexylphosphanyl-4,6-dimethoxy-5-phenylcyclohexa-2,4-diene-1-sulfonic acid;hydrate.
What is the SMILES notation for 6-dicyclohexylphosphanyl-4,6-dimethoxy-5-phenylcyclohexa-2,4-diene-1-sulfonic acid;hydrate?
The canonical SMILES for 6-dicyclohexylphosphanyl-4,6-dimethoxy-5-phenylcyclohexa-2,4-diene-1-sulfonic acid;hydrate is COC1=C(c2ccccc2)C(OC)(P(C2CCCCC2)C2CCCCC2)C(S(=O)(=O)O)C=C1.O.
What is the InChIKey of 6-dicyclohexylphosphanyl-4,6-dimethoxy-5-phenylcyclohexa-2,4-diene-1-sulfonic acid;hydrate?
The InChIKey is XJMYYHJNBWLSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37O5PS.H2O/c1-30-23-18-19-24(33(27,28)29)26(31-2,25(23)20-12-6-3-7-13-20)32(21-14-8-4-9-15-21)22-16-10-5-11-17-22;/h3,6-7,12-13,18-19,21-22,24H,4-5,8-11,14-17H2,1-2H3,(H,27,28,29);1H2.
What are the key properties of 6-dicyclohexylphosphanyl-4,6-dimethoxy-5-phenylcyclohexa-2,4-diene-1-sulfonic acid;hydrate?
6-dicyclohexylphosphanyl-4,6-dimethoxy-5-phenylcyclohexa-2,4-diene-1-sulfonic acid;hydrate has a molecular weight of 510.63 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-dicyclohexylphosphanyl-4,6-dimethoxy-5-phenylcyclohexa-2,4-diene-1-sulfonic acid;hydrate is sourced from PubChem (CID 175212957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).