1-[3,3-di(propan-2-yloxy)propylsulfonyl]-4-methylbenzene

C16H26O4S — CID 134834395

IUPAC1-[3,3-di(propan-2-yloxy)propylsulfonyl]-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)CCC(OC(C)C)OC(C)C)cc1
InChIInChI=1S/C16H26O4S/c1-12(2)19-16(20-13(3)4)10-11-21(17,18)15-8-6-14(5)7-9-15/h6-9,12-13,16H,10-11H2,1-5H3
InChIKeyAVMNMRSZAHIPOD-UHFFFAOYSA-N
MW314.45 g/mol
LogP3.33
Rot. Bonds8

About 1-[3,3-di(propan-2-yloxy)propylsulfonyl]-4-methylbenzene

1-[3,3-di(propan-2-yloxy)propylsulfonyl]-4-methylbenzene (PubChem CID 134834395) has the molecular formula C16H26O4S and a molecular weight of 314.45 g/mol. Its IUPAC name is 1-[3,3-di(propan-2-yloxy)propylsulfonyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[3,3-di(propan-2-yloxy)propylsulfonyl]-4-methylbenzene
PubChem CID134834395
Molecular FormulaC16H26O4S
Molecular Weight314.45 g/mol
Exact Mass314.16
IUPAC Name1-[3,3-di(propan-2-yloxy)propylsulfonyl]-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)CCC(OC(C)C)OC(C)C)cc1
InChIInChI=1S/C16H26O4S/c1-12(2)19-16(20-13(3)4)10-11-21(17,18)15-8-6-14(5)7-9-15/h6-9,12-13,16H,10-11H2,1-5H3
InChIKeyAVMNMRSZAHIPOD-UHFFFAOYSA-N
XLogP3.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Acetic acid, thio-, S,S'-(2-hydroxytrimethylene) ester, p-toluenesulfonate
CID 55328
Acetic acid, (p-tolylsulfonyl)-, ethyl ester
CID 76102
Sulfonium, butylmethyl((tetrahydro-2-furanyl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062270
1-Methyl-2-(2-propan-2-yloxyethylsulfonyl)benzene
CID 71981822
1-[1-Fluoro-3-(methoxymethoxy)propyl]sulfonyl-4-methylbenzene
CID 121011793
1-[(E)-1-fluoro-3-(methoxymethoxy)prop-1-enyl]sulfonyl-4-methylbenzene
CID 134921021
(2,2-Diethoxyethyl)(p-tolyl)sulfane
CID 7015317
Ethyl 2-tosylpropanoate
CID 10848678
1-(3,3-Dimethoxypropylsulfonyl)-4-methylbenzene
CID 10901308
1-(3-Ethoxy-1-fluoropropyl)sulfonyl-4-methylbenzene
CID 121008073
1-[1-Fluoro-3-(methoxymethoxy)-2-methylsulfanylpropyl]sulfonyl-4-methylbenzene
CID 134875906
1-(3-Ethoxy-1-fluoro-2-methylsulfanylpropyl)sulfonyl-4-methylbenzene
CID 134876134

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-di(propan-2-yloxy)propylsulfonyl]-4-methylbenzene?
The IUPAC name of 1-[3,3-di(propan-2-yloxy)propylsulfonyl]-4-methylbenzene (CID 134834395) is 1-[3,3-di(propan-2-yloxy)propylsulfonyl]-4-methylbenzene.
What is the SMILES notation for 1-[3,3-di(propan-2-yloxy)propylsulfonyl]-4-methylbenzene?
The canonical SMILES for 1-[3,3-di(propan-2-yloxy)propylsulfonyl]-4-methylbenzene is Cc1ccc(S(=O)(=O)CCC(OC(C)C)OC(C)C)cc1.
What is the InChIKey of 1-[3,3-di(propan-2-yloxy)propylsulfonyl]-4-methylbenzene?
The InChIKey is AVMNMRSZAHIPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4S/c1-12(2)19-16(20-13(3)4)10-11-21(17,18)15-8-6-14(5)7-9-15/h6-9,12-13,16H,10-11H2,1-5H3.
What are the key properties of 1-[3,3-di(propan-2-yloxy)propylsulfonyl]-4-methylbenzene?
1-[3,3-di(propan-2-yloxy)propylsulfonyl]-4-methylbenzene has a molecular weight of 314.45 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-di(propan-2-yloxy)propylsulfonyl]-4-methylbenzene is sourced from PubChem (CID 134834395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).