1-tert-butyl-4-(1-cyclohexylidene-2-diphenylphosphorylprop-2-enyl)sulfonylbenzene

C31H35O3PS — CID 177402011

IUPAC1-tert-butyl-4-(1-cyclohexylidene-2-diphenylphosphorylprop-2-enyl)sulfonylbenzene
SMILESC=C(C(=C1CCCCC1)S(=O)(=O)c1ccc(C(C)(C)C)cc1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H35O3PS/c1-24(35(32,27-16-10-6-11-17-27)28-18-12-7-13-19-28)30(25-14-8-5-9-15-25)36(33,34)29-22-20-26(21-23-29)31(2,3)4/h6-7,10-13,16-23H,1,5,8-9,14-15H2,2-4H3
InChIKeyYEVRUXZWHXNRAK-UHFFFAOYSA-N
MW518.66 g/mol
LogP7.50
Rot. Bonds6

About 1-tert-butyl-4-(1-cyclohexylidene-2-diphenylphosphorylprop-2-enyl)sulfonylbenzene

1-tert-butyl-4-(1-cyclohexylidene-2-diphenylphosphorylprop-2-enyl)sulfonylbenzene (PubChem CID 177402011) has the molecular formula C31H35O3PS and a molecular weight of 518.66 g/mol. Its IUPAC name is 1-tert-butyl-4-(1-cyclohexylidene-2-diphenylphosphorylprop-2-enyl)sulfonylbenzene.

Molecular Properties

Compound Name1-tert-butyl-4-(1-cyclohexylidene-2-diphenylphosphorylprop-2-enyl)sulfonylbenzene
PubChem CID177402011
Molecular FormulaC31H35O3PS
Molecular Weight518.66 g/mol
Exact Mass518.20
IUPAC Name1-tert-butyl-4-(1-cyclohexylidene-2-diphenylphosphorylprop-2-enyl)sulfonylbenzene
SMILESC=C(C(=C1CCCCC1)S(=O)(=O)c1ccc(C(C)(C)C)cc1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H35O3PS/c1-24(35(32,27-16-10-6-11-17-27)28-18-12-7-13-19-28)30(25-14-8-5-9-15-25)36(33,34)29-22-20-26(21-23-29)31(2,3)4/h6-7,10-13,16-23H,1,5,8-9,14-15H2,2-4H3
InChIKeyYEVRUXZWHXNRAK-UHFFFAOYSA-N
XLogP7.50
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-tert-butylphenyl)-diphenylphosphorylmethanone
CID 21464702
1-cyclopentylideneethylsulfonylbenzene
CID 12022055
tert-butyl-[1-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexylidene-2-diphenylphosphorylethoxy]-dimethylsilane
CID 71148978
bromo-(4-tert-butylphenyl)-diphenyl-λ4-sulfane
CID 141160648
lithium;tert-butylbenzene;hydride;sulfuric acid
CID 173469295
bis(4-tert-butylphenyl)-diphenyl-λ4-sulfane
CID 130316907
tert-butylbenzene;sulfuric acid;hydrochloride
CID 175109933
1-[(4-tert-butylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 18679392
1-tert-butyl-4-(2-phenylethynylsulfonyl)benzene
CID 163212956
bis(tert-butylbenzene);diphenyliodanium;trifluoromethanesulfonate
CID 159324580
N-[(1R)-1-(azepan-1-ium-1-yl)-2,2,2-trichloroethyl]-4-tert-butylbenzamide
CID 2247149
1-(benzenesulfonyl)-3-(4-tert-butylphenyl)urea
CID 58646054

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(1-cyclohexylidene-2-diphenylphosphorylprop-2-enyl)sulfonylbenzene?
The IUPAC name of 1-tert-butyl-4-(1-cyclohexylidene-2-diphenylphosphorylprop-2-enyl)sulfonylbenzene (CID 177402011) is 1-tert-butyl-4-(1-cyclohexylidene-2-diphenylphosphorylprop-2-enyl)sulfonylbenzene.
What is the SMILES notation for 1-tert-butyl-4-(1-cyclohexylidene-2-diphenylphosphorylprop-2-enyl)sulfonylbenzene?
The canonical SMILES for 1-tert-butyl-4-(1-cyclohexylidene-2-diphenylphosphorylprop-2-enyl)sulfonylbenzene is C=C(C(=C1CCCCC1)S(=O)(=O)c1ccc(C(C)(C)C)cc1)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-tert-butyl-4-(1-cyclohexylidene-2-diphenylphosphorylprop-2-enyl)sulfonylbenzene?
The InChIKey is YEVRUXZWHXNRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35O3PS/c1-24(35(32,27-16-10-6-11-17-27)28-18-12-7-13-19-28)30(25-14-8-5-9-15-25)36(33,34)29-22-20-26(21-23-29)31(2,3)4/h6-7,10-13,16-23H,1,5,8-9,14-15H2,2-4H3.
What are the key properties of 1-tert-butyl-4-(1-cyclohexylidene-2-diphenylphosphorylprop-2-enyl)sulfonylbenzene?
1-tert-butyl-4-(1-cyclohexylidene-2-diphenylphosphorylprop-2-enyl)sulfonylbenzene has a molecular weight of 518.66 g/mol, XLogP of 7.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(1-cyclohexylidene-2-diphenylphosphorylprop-2-enyl)sulfonylbenzene is sourced from PubChem (CID 177402011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).