2-[(4-cyanophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride

C13H16ClNO3S — CID 65013280

IUPAC2-[(4-cyanophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
SMILESCC(C)C(COc1ccc(C#N)cc1)CS(=O)(=O)Cl
InChIInChI=1S/C13H16ClNO3S/c1-10(2)12(9-19(14,16)17)8-18-13-5-3-11(7-15)4-6-13/h3-6,10,12H,8-9H2,1-2H3
InChIKeyYWLAAAMEIZVOGY-UHFFFAOYSA-N
MW301.80 g/mol
LogP2.78
Rot. Bonds6

About 2-[(4-cyanophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride

2-[(4-cyanophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride (PubChem CID 65013280) has the molecular formula C13H16ClNO3S and a molecular weight of 301.80 g/mol. Its IUPAC name is 2-[(4-cyanophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride.

Molecular Properties

Compound Name2-[(4-cyanophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
PubChem CID65013280
Molecular FormulaC13H16ClNO3S
Molecular Weight301.80 g/mol
Exact Mass301.05
IUPAC Name2-[(4-cyanophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
SMILESCC(C)C(COc1ccc(C#N)cc1)CS(=O)(=O)Cl
InChIInChI=1S/C13H16ClNO3S/c1-10(2)12(9-19(14,16)17)8-18-13-5-3-11(7-15)4-6-13/h3-6,10,12H,8-9H2,1-2H3
InChIKeyYWLAAAMEIZVOGY-UHFFFAOYSA-N
XLogP2.78
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-[(4-nitrophenoxy)methyl]butane-1-sulfonyl chloride
CID 65013180
3-methyl-2-[(4-propylphenoxy)methyl]butane-1-sulfonyl chloride
CID 65012527
4-[2-(bromomethyl)-3-methylbutoxy]benzonitrile
CID 65012167
(2R)-3-(4-cyanophenoxy)-2-methylpropanamide
CID 70943065
4-[2-[chloro(methylamino)methyl]butoxy]benzonitrile
CID 91427547
3,3-dimethyl-2-[(4-methylphenoxy)methyl]butane-1-sulfonyl chloride
CID 65015545
2-[(4-chlorophenyl)methoxymethyl]-3-methylbutane-1-sulfonyl chloride
CID 65131172
2-[(4-cyanophenoxy)methyl]-3-(methanesulfonamido)propane-1-sulfonic acid
CID 141032630
2-[(4-ethylphenoxy)methyl]pentane-1-sulfonyl chloride
CID 65012648
2-[(4-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride
CID 65015202
4-[(2S)-2-hydroxy-3-[[(2R)-3-methylbutan-2-yl]amino]propoxy]benzonitrile
CID 93381110
4-[(2R)-2-hydroxyhexoxy]benzonitrile
CID 139777729

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride?
The IUPAC name of 2-[(4-cyanophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride (CID 65013280) is 2-[(4-cyanophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride.
What is the SMILES notation for 2-[(4-cyanophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride?
The canonical SMILES for 2-[(4-cyanophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride is CC(C)C(COc1ccc(C#N)cc1)CS(=O)(=O)Cl.
What is the InChIKey of 2-[(4-cyanophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride?
The InChIKey is YWLAAAMEIZVOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c1-10(2)12(9-19(14,16)17)8-18-13-5-3-11(7-15)4-6-13/h3-6,10,12H,8-9H2,1-2H3.
What are the key properties of 2-[(4-cyanophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride?
2-[(4-cyanophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride has a molecular weight of 301.80 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride is sourced from PubChem (CID 65013280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).