1-[di(propan-2-yloxy)phosphorylmethylsulfonyl]-4-methylbenzene

C14H23O5PS — CID 164997410

IUPAC1-[di(propan-2-yloxy)phosphorylmethylsulfonyl]-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)CP(=O)(OC(C)C)OC(C)C)cc1
InChIInChI=1S/C14H23O5PS/c1-11(2)18-20(15,19-12(3)4)10-21(16,17)14-8-6-13(5)7-9-14/h6-9,11-12H,10H2,1-5H3
InChIKeyQUYICIURRSCUOU-UHFFFAOYSA-N
MW334.37 g/mol
LogP3.77
Rot. Bonds7

About 1-[di(propan-2-yloxy)phosphorylmethylsulfonyl]-4-methylbenzene

1-[di(propan-2-yloxy)phosphorylmethylsulfonyl]-4-methylbenzene (PubChem CID 164997410) has the molecular formula C14H23O5PS and a molecular weight of 334.37 g/mol. Its IUPAC name is 1-[di(propan-2-yloxy)phosphorylmethylsulfonyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[di(propan-2-yloxy)phosphorylmethylsulfonyl]-4-methylbenzene
PubChem CID164997410
Molecular FormulaC14H23O5PS
Molecular Weight334.37 g/mol
Exact Mass334.10
IUPAC Name1-[di(propan-2-yloxy)phosphorylmethylsulfonyl]-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)CP(=O)(OC(C)C)OC(C)C)cc1
InChIInChI=1S/C14H23O5PS/c1-11(2)18-20(15,19-12(3)4)10-21(16,17)14-8-6-13(5)7-9-14/h6-9,11-12H,10H2,1-5H3
InChIKeyQUYICIURRSCUOU-UHFFFAOYSA-N
XLogP3.77
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091
1-(2,2-diiodoethylsulfonyl)-4-methylbenzene
CID 10993804
(2R)-N,N-dimethyl-1-(4-methylphenyl)sulfonylpropan-2-amine
CID 169438793
[(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]-3-(4-methylphenyl)sulfonyloxypropyl] 2,2-dimethylpropanoate
CID 11124036
ethane;(4-methylphenyl)sulfonylmethylazanium
CID 145005108
1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene
CID 67740861
1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene
CID 67740848
(4-methylphenyl)sulfonylmethyl N,N-di(propan-2-yl)carbamate
CID 71469383
(4-methylphenyl)sulfonylmethanesulfonyl iodide
CID 91415915
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
(4-methylphenyl)sulfonyloxidanium
CID 5175018
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294

Frequently Asked Questions

What is the IUPAC name of 1-[di(propan-2-yloxy)phosphorylmethylsulfonyl]-4-methylbenzene?
The IUPAC name of 1-[di(propan-2-yloxy)phosphorylmethylsulfonyl]-4-methylbenzene (CID 164997410) is 1-[di(propan-2-yloxy)phosphorylmethylsulfonyl]-4-methylbenzene.
What is the SMILES notation for 1-[di(propan-2-yloxy)phosphorylmethylsulfonyl]-4-methylbenzene?
The canonical SMILES for 1-[di(propan-2-yloxy)phosphorylmethylsulfonyl]-4-methylbenzene is Cc1ccc(S(=O)(=O)CP(=O)(OC(C)C)OC(C)C)cc1.
What is the InChIKey of 1-[di(propan-2-yloxy)phosphorylmethylsulfonyl]-4-methylbenzene?
The InChIKey is QUYICIURRSCUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23O5PS/c1-11(2)18-20(15,19-12(3)4)10-21(16,17)14-8-6-13(5)7-9-14/h6-9,11-12H,10H2,1-5H3.
What are the key properties of 1-[di(propan-2-yloxy)phosphorylmethylsulfonyl]-4-methylbenzene?
1-[di(propan-2-yloxy)phosphorylmethylsulfonyl]-4-methylbenzene has a molecular weight of 334.37 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[di(propan-2-yloxy)phosphorylmethylsulfonyl]-4-methylbenzene is sourced from PubChem (CID 164997410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).