2-bis(3,5-ditert-butylphenyl)phosphanylbenzenesulfonic acid

C34H47O3PS — CID 59676295

IUPAC2-bis(3,5-ditert-butylphenyl)phosphanylbenzenesulfonic acid
SMILESCC(C)(C)c1cc(P(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccccc2S(=O)(=O)O)cc(C(C)(C)C)c1
InChIInChI=1S/C34H47O3PS/c1-31(2,3)23-17-24(32(4,5)6)20-27(19-23)38(29-15-13-14-16-30(29)39(35,36)37)28-21-25(33(7,8)9)18-26(22-28)34(10,11)12/h13-22H,1-12H3,(H,35,36,37)
InChIKeyVQRUUXZDQURDKJ-UHFFFAOYSA-N
MW566.79 g/mol
LogP7.88
Rot. Bonds4

About 2-bis(3,5-ditert-butylphenyl)phosphanylbenzenesulfonic acid

2-bis(3,5-ditert-butylphenyl)phosphanylbenzenesulfonic acid (PubChem CID 59676295) has the molecular formula C34H47O3PS and a molecular weight of 566.79 g/mol. Its IUPAC name is 2-bis(3,5-ditert-butylphenyl)phosphanylbenzenesulfonic acid.

Molecular Properties

Compound Name2-bis(3,5-ditert-butylphenyl)phosphanylbenzenesulfonic acid
PubChem CID59676295
Molecular FormulaC34H47O3PS
Molecular Weight566.79 g/mol
Exact Mass566.30
IUPAC Name2-bis(3,5-ditert-butylphenyl)phosphanylbenzenesulfonic acid
SMILESCC(C)(C)c1cc(P(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccccc2S(=O)(=O)O)cc(C(C)(C)C)c1
InChIInChI=1S/C34H47O3PS/c1-31(2,3)23-17-24(32(4,5)6)20-27(19-23)38(29-15-13-14-16-30(29)39(35,36)37)28-21-25(33(7,8)9)18-26(22-28)34(10,11)12/h13-22H,1-12H3,(H,35,36,37)
InChIKeyVQRUUXZDQURDKJ-UHFFFAOYSA-N
XLogP7.88
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.79
LogP ≤ 57.88
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

[2-bis(3,5-ditert-butylphenyl)phosphanylphenyl]-bis(3,5-ditert-butylphenyl)phosphane
CID 56646869
2-bis(3,5-ditert-butylphenyl)phosphanylbenzoic acid
CID 154726595
2-dinaphthalen-2-ylphosphanylbenzenesulfonic acid
CID 87498654
3-diphenylphosphanylbenzene-1,2-disulfonic acid
CID 150435100
2-[[2-(benzenesulfonyl)phenyl]-phenylphosphanyl]benzenesulfonic acid;nickel
CID 174928340
2-[2-bis(2-sulfophenyl)phosphanylethyl-(2-sulfophenyl)phosphanyl]benzenesulfonic acid
CID 19368965
calcium;hydride;2-methoxysulfonylbenzenesulfonic acid
CID 175368387
2-[[2-(1-benzofuran-2-yl)phenyl]-phenylphosphanyl]benzenesulfonic acid;palladium
CID 175338229
2-methylbenzenesulfonic acid
CID 6925
lithium;tert-butylbenzene;hydride;sulfuric acid
CID 173469295
tert-butylbenzene;sulfuric acid;hydrochloride
CID 175109933
DAN2PHOS
CID 87292960

Frequently Asked Questions

What is the IUPAC name of 2-bis(3,5-ditert-butylphenyl)phosphanylbenzenesulfonic acid?
The IUPAC name of 2-bis(3,5-ditert-butylphenyl)phosphanylbenzenesulfonic acid (CID 59676295) is 2-bis(3,5-ditert-butylphenyl)phosphanylbenzenesulfonic acid.
What is the SMILES notation for 2-bis(3,5-ditert-butylphenyl)phosphanylbenzenesulfonic acid?
The canonical SMILES for 2-bis(3,5-ditert-butylphenyl)phosphanylbenzenesulfonic acid is CC(C)(C)c1cc(P(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccccc2S(=O)(=O)O)cc(C(C)(C)C)c1.
What is the InChIKey of 2-bis(3,5-ditert-butylphenyl)phosphanylbenzenesulfonic acid?
The InChIKey is VQRUUXZDQURDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47O3PS/c1-31(2,3)23-17-24(32(4,5)6)20-27(19-23)38(29-15-13-14-16-30(29)39(35,36)37)28-21-25(33(7,8)9)18-26(22-28)34(10,11)12/h13-22H,1-12H3,(H,35,36,37).
What are the key properties of 2-bis(3,5-ditert-butylphenyl)phosphanylbenzenesulfonic acid?
2-bis(3,5-ditert-butylphenyl)phosphanylbenzenesulfonic acid has a molecular weight of 566.79 g/mol, XLogP of 7.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bis(3,5-ditert-butylphenyl)phosphanylbenzenesulfonic acid is sourced from PubChem (CID 59676295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).