[1-(4-methoxyphenyl)-2-methylpropan-2-yl] methanesulfonate

C12H18O4S — CID 130404412

IUPAC[1-(4-methoxyphenyl)-2-methylpropan-2-yl] methanesulfonate
SMILESCOc1ccc(CC(C)(C)OS(C)(=O)=O)cc1
InChIInChI=1S/C12H18O4S/c1-12(2,16-17(4,13)14)9-10-5-7-11(15-3)8-6-10/h5-8H,9H2,1-4H3
InChIKeyQHYMEBNVAWECKI-UHFFFAOYSA-N
MW258.34 g/mol
LogP1.99
Rot. Bonds5

About [1-(4-methoxyphenyl)-2-methylpropan-2-yl] methanesulfonate

[1-(4-methoxyphenyl)-2-methylpropan-2-yl] methanesulfonate (PubChem CID 130404412) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-2-methylpropan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)-2-methylpropan-2-yl] methanesulfonate
PubChem CID130404412
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Name[1-(4-methoxyphenyl)-2-methylpropan-2-yl] methanesulfonate
SMILESCOc1ccc(CC(C)(C)OS(C)(=O)=O)cc1
InChIInChI=1S/C12H18O4S/c1-12(2,16-17(4,13)14)9-10-5-7-11(15-3)8-6-10/h5-8H,9H2,1-4H3
InChIKeyQHYMEBNVAWECKI-UHFFFAOYSA-N
XLogP1.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxyphenyl)-2,2-dimethylpropanamide
CID 131843624
2,2-difluoro-3-(4-methoxyphenyl)propanal
CID 54572596
3-hydroxy-4-(4-methoxyphenyl)-3-methylbutan-2-one
CID 67840542
1-[1,3-bis(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]propan-2-yl]-4-methoxybenzene
CID 71248389
1,2-bis(4-methoxyphenyl)propan-2-amine
CID 63273092
N,N-bis[(4-methoxyphenyl)methyl]methanesulfonamide
CID 71200548
1,1-diiodo-2-(4-methoxyphenyl)ethanesulfinic acid
CID 66789068
(2R)-2,3-bis(4-methoxyphenyl)-2-methylpropanenitrile
CID 129389679
2-amino-3-(4-methoxyphenyl)-2-methylpropan-1-ol
CID 22961263
2-ethyl-2-[(4-methoxyphenyl)methyl]butanoic acid
CID 79015562
1-(4-methoxyphenyl)-2-N',2-N'-dimethylpropane-2,2-diamine
CID 84748167
3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpropane-1-sulfonamide
CID 64999486

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)-2-methylpropan-2-yl] methanesulfonate?
The IUPAC name of [1-(4-methoxyphenyl)-2-methylpropan-2-yl] methanesulfonate (CID 130404412) is [1-(4-methoxyphenyl)-2-methylpropan-2-yl] methanesulfonate.
What is the SMILES notation for [1-(4-methoxyphenyl)-2-methylpropan-2-yl] methanesulfonate?
The canonical SMILES for [1-(4-methoxyphenyl)-2-methylpropan-2-yl] methanesulfonate is COc1ccc(CC(C)(C)OS(C)(=O)=O)cc1.
What is the InChIKey of [1-(4-methoxyphenyl)-2-methylpropan-2-yl] methanesulfonate?
The InChIKey is QHYMEBNVAWECKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S/c1-12(2,16-17(4,13)14)9-10-5-7-11(15-3)8-6-10/h5-8H,9H2,1-4H3.
What are the key properties of [1-(4-methoxyphenyl)-2-methylpropan-2-yl] methanesulfonate?
[1-(4-methoxyphenyl)-2-methylpropan-2-yl] methanesulfonate has a molecular weight of 258.34 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyphenyl)-2-methylpropan-2-yl] methanesulfonate is sourced from PubChem (CID 130404412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).