3-(3-methoxyphenyl)-2,2-dimethylpropane-1-sulfonyl fluoride

C12H17FO3S — CID 115048618

IUPAC3-(3-methoxyphenyl)-2,2-dimethylpropane-1-sulfonyl fluoride
SMILESCOc1cccc(CC(C)(C)CS(=O)(=O)F)c1
InChIInChI=1S/C12H17FO3S/c1-12(2,9-17(13,14)15)8-10-5-4-6-11(7-10)16-3/h4-7H,8-9H2,1-3H3
InChIKeyYWSLCFWOEVRKSN-UHFFFAOYSA-N
MW260.33 g/mol
LogP2.56
Rot. Bonds5

About 3-(3-methoxyphenyl)-2,2-dimethylpropane-1-sulfonyl fluoride

3-(3-methoxyphenyl)-2,2-dimethylpropane-1-sulfonyl fluoride (PubChem CID 115048618) has the molecular formula C12H17FO3S and a molecular weight of 260.33 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-2,2-dimethylpropane-1-sulfonyl fluoride.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-2,2-dimethylpropane-1-sulfonyl fluoride
PubChem CID115048618
Molecular FormulaC12H17FO3S
Molecular Weight260.33 g/mol
Exact Mass260.09
IUPAC Name3-(3-methoxyphenyl)-2,2-dimethylpropane-1-sulfonyl fluoride
SMILESCOc1cccc(CC(C)(C)CS(=O)(=O)F)c1
InChIInChI=1S/C12H17FO3S/c1-12(2,9-17(13,14)15)8-10-5-4-6-11(7-10)16-3/h4-7H,8-9H2,1-3H3
InChIKeyYWSLCFWOEVRKSN-UHFFFAOYSA-N
XLogP2.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-hydroxyphenyl)-2,2-dimethylpropane-1-sulfonyl fluoride
CID 115045835
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N-[4-(3-methoxyphenyl)-3,3-dimethylbutyl]cyclopropanamine
CID 81023036
2-fluoro-2-[(3-methoxyphenyl)methyl]-3,3-dimethylbutan-1-amine
CID 112566569
2-[(3-methoxyphenyl)methyl]-2-methylbutanenitrile
CID 65378065
N-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]formamide
CID 121002353
1,1,1-trifluoro-3-(3-methoxyphenyl)propan-2-one
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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-2,2-dimethylpropane-1-sulfonyl fluoride?
The IUPAC name of 3-(3-methoxyphenyl)-2,2-dimethylpropane-1-sulfonyl fluoride (CID 115048618) is 3-(3-methoxyphenyl)-2,2-dimethylpropane-1-sulfonyl fluoride.
What is the SMILES notation for 3-(3-methoxyphenyl)-2,2-dimethylpropane-1-sulfonyl fluoride?
The canonical SMILES for 3-(3-methoxyphenyl)-2,2-dimethylpropane-1-sulfonyl fluoride is COc1cccc(CC(C)(C)CS(=O)(=O)F)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-2,2-dimethylpropane-1-sulfonyl fluoride?
The InChIKey is YWSLCFWOEVRKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FO3S/c1-12(2,9-17(13,14)15)8-10-5-4-6-11(7-10)16-3/h4-7H,8-9H2,1-3H3.
What are the key properties of 3-(3-methoxyphenyl)-2,2-dimethylpropane-1-sulfonyl fluoride?
3-(3-methoxyphenyl)-2,2-dimethylpropane-1-sulfonyl fluoride has a molecular weight of 260.33 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-2,2-dimethylpropane-1-sulfonyl fluoride is sourced from PubChem (CID 115048618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).