2-dicyclohexylphosphanyl-3-(2,6-dimethoxyphenyl)benzenesulfonic acid;methane

C27H39O5PS — CID 172858145

IUPAC2-dicyclohexylphosphanyl-3-(2,6-dimethoxyphenyl)benzenesulfonic acid;methane
SMILESC.COc1cccc(OC)c1-c1cccc(S(=O)(=O)O)c1P(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C26H35O5PS.CH4/c1-30-22-16-10-17-23(31-2)25(22)21-15-9-18-24(33(27,28)29)26(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);1H4
InChIKeyYZLHNSRUGGWQCC-UHFFFAOYSA-N
MW506.65 g/mol
LogP7.03
Rot. Bonds7

About 2-dicyclohexylphosphanyl-3-(2,6-dimethoxyphenyl)benzenesulfonic acid;methane

2-dicyclohexylphosphanyl-3-(2,6-dimethoxyphenyl)benzenesulfonic acid;methane (PubChem CID 172858145) has the molecular formula C27H39O5PS and a molecular weight of 506.65 g/mol. Its IUPAC name is 2-dicyclohexylphosphanyl-3-(2,6-dimethoxyphenyl)benzenesulfonic acid;methane.

Molecular Properties

Compound Name2-dicyclohexylphosphanyl-3-(2,6-dimethoxyphenyl)benzenesulfonic acid;methane
PubChem CID172858145
Molecular FormulaC27H39O5PS
Molecular Weight506.65 g/mol
Exact Mass506.23
IUPAC Name2-dicyclohexylphosphanyl-3-(2,6-dimethoxyphenyl)benzenesulfonic acid;methane
SMILESC.COc1cccc(OC)c1-c1cccc(S(=O)(=O)O)c1P(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C26H35O5PS.CH4/c1-30-22-16-10-17-23(31-2)25(22)21-15-9-18-24(33(27,28)29)26(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);1H4
InChIKeyYZLHNSRUGGWQCC-UHFFFAOYSA-N
XLogP7.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 57.03
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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Related Compounds

3-(2-dicyclohexylphosphanylphenyl)-2,4-dimethoxybenzenesulfonic acid
CID 11555318
dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;palladium(2+)
CID 71494531
CID 69466165
CID 69466165
[2-but-2-enyl-3-chloro-6-(2,6-dimethoxyphenyl)phenyl]-dicyclohexylphosphane;palladium(2+)
CID 175702479
[3,5-bis(2-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-dicyclohexylphosphane
CID 175808760
dicyclohexyl-[3-(2-methoxy-6-methylphenyl)phenyl]phosphane
CID 70847876
dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane
CID 174903912
dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphane;1,3-dimethoxy-2-(2-methylphenyl)benzene
CID 158459712
2-dicyclohexylphosphanyl-3-methoxy-N-methyl-N-phenylaniline
CID 71725627
[2,6-bis[2,6-di(propan-2-yloxy)phenyl]phenyl]-tert-butyl-cyclohexylphosphane
CID 170566802
dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]-phenylphosphanium
CID 146458339
dicyclohexylphosphanyl 2,4-dimethoxy-3-phenylbenzenesulfonate
CID 88920864

Frequently Asked Questions

What is the IUPAC name of 2-dicyclohexylphosphanyl-3-(2,6-dimethoxyphenyl)benzenesulfonic acid;methane?
The IUPAC name of 2-dicyclohexylphosphanyl-3-(2,6-dimethoxyphenyl)benzenesulfonic acid;methane (CID 172858145) is 2-dicyclohexylphosphanyl-3-(2,6-dimethoxyphenyl)benzenesulfonic acid;methane.
What is the SMILES notation for 2-dicyclohexylphosphanyl-3-(2,6-dimethoxyphenyl)benzenesulfonic acid;methane?
The canonical SMILES for 2-dicyclohexylphosphanyl-3-(2,6-dimethoxyphenyl)benzenesulfonic acid;methane is C.COc1cccc(OC)c1-c1cccc(S(=O)(=O)O)c1P(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 2-dicyclohexylphosphanyl-3-(2,6-dimethoxyphenyl)benzenesulfonic acid;methane?
The InChIKey is YZLHNSRUGGWQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35O5PS.CH4/c1-30-22-16-10-17-23(31-2)25(22)21-15-9-18-24(33(27,28)29)26(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);1H4.
What are the key properties of 2-dicyclohexylphosphanyl-3-(2,6-dimethoxyphenyl)benzenesulfonic acid;methane?
2-dicyclohexylphosphanyl-3-(2,6-dimethoxyphenyl)benzenesulfonic acid;methane has a molecular weight of 506.65 g/mol, XLogP of 7.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dicyclohexylphosphanyl-3-(2,6-dimethoxyphenyl)benzenesulfonic acid;methane is sourced from PubChem (CID 172858145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).