2-bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]phosphanylbenzenesulfonic acid

C26H43O3PS — CID 102219109

IUPAC2-bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]phosphanylbenzenesulfonic acid
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1P(c1ccccc1S(=O)(=O)O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C26H43O3PS/c1-17(2)21-13-11-19(5)15-24(21)30(23-9-7-8-10-26(23)31(27,28)29)25-16-20(6)12-14-22(25)18(3)4/h7-10,17-22,24-25H,11-16H2,1-6H3,(H,27,28,29)/t19-,20-,21+,22+,24-,25-/m1/s1
InChIKeyVNWOSVUJKCZLKW-XBMHUJOKSA-N
MW466.67 g/mol
LogP6.96
Rot. Bonds6

About 2-bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]phosphanylbenzenesulfonic acid

2-bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]phosphanylbenzenesulfonic acid (PubChem CID 102219109) has the molecular formula C26H43O3PS and a molecular weight of 466.67 g/mol. Its IUPAC name is 2-bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]phosphanylbenzenesulfonic acid.

Molecular Properties

Compound Name2-bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]phosphanylbenzenesulfonic acid
PubChem CID102219109
Molecular FormulaC26H43O3PS
Molecular Weight466.67 g/mol
Exact Mass466.27
IUPAC Name2-bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]phosphanylbenzenesulfonic acid
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1P(c1ccccc1S(=O)(=O)O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C26H43O3PS/c1-17(2)21-13-11-19(5)15-24(21)30(23-9-7-8-10-26(23)31(27,28)29)25-16-20(6)12-14-22(25)18(3)4/h7-10,17-22,24-25H,11-16H2,1-6H3,(H,27,28,29)/t19-,20-,21+,22+,24-,25-/m1/s1
InChIKeyVNWOSVUJKCZLKW-XBMHUJOKSA-N
XLogP6.96
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.67
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-diphenylphosphane
CID 98053481
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-diphenylphosphane
CID 2734569
benzyl-methyl-(5-methyl-2-propan-2-ylcyclohexyl)phosphane
CID 562813
(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-sulfonic acid
CID 14806226
N-(5-methyl-2-propan-2-ylcyclohexyl)benzenesulfonamide
CID 42960041
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] benzenesulfonate
CID 11033794
CID 10277160
CID 10277160
CID 10096491
CID 10096491
(2S)-4-methyl-1,2-di(propan-2-yl)cyclohexane
CID 169042978
2-(5-methyl-2-propan-2-ylcyclohexyl)oxypyridine-3-sulfonyl chloride
CID 115928448
bis(5-methyl-2-propan-2-ylcyclohexyl)-phenyl-phosphanylphosphanium
CID 88798842
(5-methyl-2-propan-2-ylcyclohexyl)-oxo-phenylphosphanium
CID 12847229

Frequently Asked Questions

What is the IUPAC name of 2-bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]phosphanylbenzenesulfonic acid?
The IUPAC name of 2-bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]phosphanylbenzenesulfonic acid (CID 102219109) is 2-bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]phosphanylbenzenesulfonic acid.
What is the SMILES notation for 2-bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]phosphanylbenzenesulfonic acid?
The canonical SMILES for 2-bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]phosphanylbenzenesulfonic acid is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1P(c1ccccc1S(=O)(=O)O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of 2-bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]phosphanylbenzenesulfonic acid?
The InChIKey is VNWOSVUJKCZLKW-XBMHUJOKSA-N. The full InChI is InChI=1S/C26H43O3PS/c1-17(2)21-13-11-19(5)15-24(21)30(23-9-7-8-10-26(23)31(27,28)29)25-16-20(6)12-14-22(25)18(3)4/h7-10,17-22,24-25H,11-16H2,1-6H3,(H,27,28,29)/t19-,20-,21+,22+,24-,25-/m1/s1.
What are the key properties of 2-bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]phosphanylbenzenesulfonic acid?
2-bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]phosphanylbenzenesulfonic acid has a molecular weight of 466.67 g/mol, XLogP of 6.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]phosphanylbenzenesulfonic acid is sourced from PubChem (CID 102219109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).