(3-hydroxy-3-methylbutan-2-yl) (4-methylphenyl) sulfite

C12H18O4S — CID 22081687

IUPAC(3-hydroxy-3-methylbutan-2-yl) (4-methylphenyl) sulfite
SMILESCc1ccc(OS(=O)OC(C)C(C)(C)O)cc1
InChIInChI=1S/C12H18O4S/c1-9-5-7-11(8-6-9)16-17(14)15-10(2)12(3,4)13/h5-8,10,13H,1-4H3
InChIKeyIQMGOGRUDCTJDM-UHFFFAOYSA-N
MW258.34 g/mol
LogP2.13
Rot. Bonds5

About (3-hydroxy-3-methylbutan-2-yl) (4-methylphenyl) sulfite

(3-hydroxy-3-methylbutan-2-yl) (4-methylphenyl) sulfite (PubChem CID 22081687) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is (3-hydroxy-3-methylbutan-2-yl) (4-methylphenyl) sulfite.

Molecular Properties

Compound Name(3-hydroxy-3-methylbutan-2-yl) (4-methylphenyl) sulfite
PubChem CID22081687
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Name(3-hydroxy-3-methylbutan-2-yl) (4-methylphenyl) sulfite
SMILESCc1ccc(OS(=O)OC(C)C(C)(C)O)cc1
InChIInChI=1S/C12H18O4S/c1-9-5-7-11(8-6-9)16-17(14)15-10(2)12(3,4)13/h5-8,10,13H,1-4H3
InChIKeyIQMGOGRUDCTJDM-UHFFFAOYSA-N
XLogP2.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutan-2-yl] (4-methylphenyl) sulfite
CID 20695859
(3-methylphenyl) (4-methylphenyl) sulfite
CID 174586791
1-(3,3-dimethylbutan-2-yloxy)-4-methylbenzene
CID 90324406
(4-methylphenyl) 4-[4-(4-methoxyphenoxy)phenoxy]benzenesulfinate
CID 18683136
1-ethylsulfinamoyloxy-4-methylbenzene
CID 20718421
2-(4-methylphenoxy)sulfinyloxybenzoic acid
CID 21129087
(4-methylphenyl) 2,2,3-trimethylbutanoate
CID 143509662
(3S)-2-methyl-3-[2-(4-methylphenyl)sulfinylphenyl]butan-2-ol
CID 101071114
(2S,3S)-2-hydroxy-2-methyl-3-[(R)-(4-methylphenyl)sulfinyl]butanenitrile
CID 10037170
(2R,3S)-3-[(R)-(4-methylphenyl)sulfinyl]-2-phenylbutan-2-ol
CID 11380685
2,2-dimethyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]propanamide
CID 52773928
1-(2,2-difluorobutyl)-4-methylbenzene;ethyl (4-methylphenyl) sulfite
CID 90807406

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3-methylbutan-2-yl) (4-methylphenyl) sulfite?
The IUPAC name of (3-hydroxy-3-methylbutan-2-yl) (4-methylphenyl) sulfite (CID 22081687) is (3-hydroxy-3-methylbutan-2-yl) (4-methylphenyl) sulfite.
What is the SMILES notation for (3-hydroxy-3-methylbutan-2-yl) (4-methylphenyl) sulfite?
The canonical SMILES for (3-hydroxy-3-methylbutan-2-yl) (4-methylphenyl) sulfite is Cc1ccc(OS(=O)OC(C)C(C)(C)O)cc1.
What is the InChIKey of (3-hydroxy-3-methylbutan-2-yl) (4-methylphenyl) sulfite?
The InChIKey is IQMGOGRUDCTJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S/c1-9-5-7-11(8-6-9)16-17(14)15-10(2)12(3,4)13/h5-8,10,13H,1-4H3.
What are the key properties of (3-hydroxy-3-methylbutan-2-yl) (4-methylphenyl) sulfite?
(3-hydroxy-3-methylbutan-2-yl) (4-methylphenyl) sulfite has a molecular weight of 258.34 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3-methylbutan-2-yl) (4-methylphenyl) sulfite is sourced from PubChem (CID 22081687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).