2-(phenoxymethyl)pentane-1-sulfonyl chloride

C12H17ClO3S — CID 65012905

IUPAC2-(phenoxymethyl)pentane-1-sulfonyl chloride
SMILESCCCC(COc1ccccc1)CS(=O)(=O)Cl
InChIInChI=1S/C12H17ClO3S/c1-2-6-11(10-17(13,14)15)9-16-12-7-4-3-5-8-12/h3-5,7-8,11H,2,6,9-10H2,1H3
InChIKeyQOYYZQIUFZKAOZ-UHFFFAOYSA-N
MW276.78 g/mol
LogP3.05
Rot. Bonds7

About 2-(phenoxymethyl)pentane-1-sulfonyl chloride

2-(phenoxymethyl)pentane-1-sulfonyl chloride (PubChem CID 65012905) has the molecular formula C12H17ClO3S and a molecular weight of 276.78 g/mol. Its IUPAC name is 2-(phenoxymethyl)pentane-1-sulfonyl chloride.

Molecular Properties

Compound Name2-(phenoxymethyl)pentane-1-sulfonyl chloride
PubChem CID65012905
Molecular FormulaC12H17ClO3S
Molecular Weight276.78 g/mol
Exact Mass276.06
IUPAC Name2-(phenoxymethyl)pentane-1-sulfonyl chloride
SMILESCCCC(COc1ccccc1)CS(=O)(=O)Cl
InChIInChI=1S/C12H17ClO3S/c1-2-6-11(10-17(13,14)15)9-16-12-7-4-3-5-8-12/h3-5,7-8,11H,2,6,9-10H2,1H3
InChIKeyQOYYZQIUFZKAOZ-UHFFFAOYSA-N
XLogP3.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.78
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-ethylphenoxy)methyl]pentane-1-sulfonyl chloride
CID 65012648
2-[(3-ethoxyphenoxy)methyl]pentane-1-sulfonyl chloride
CID 65012961
2-[(2-fluoro-3-methylphenoxy)methyl]pentane-1-sulfonyl chloride
CID 107661808
2-[(3-chloro-2-fluorophenoxy)methyl]pentane-1-sulfonyl chloride
CID 116690829
2-[(3-ethoxyphenoxy)methyl]butane-1-sulfonyl chloride
CID 64999162
2-[(4-chlorophenoxy)methyl]pentane-1-sulfonamide
CID 65012504
2-[(2-chloro-4-methylphenoxy)methyl]pentane-1-sulfonyl chloride
CID 65013058
2-[(4-bromophenoxy)methyl]pentane-1-sulfonamide
CID 65013265
2-[(4-bromo-2-chlorophenoxy)methyl]pentane-1-sulfonyl chloride
CID 65013258
2-[(4-fluorophenoxy)methyl]pentane-1-sulfonamide
CID 65012609
[(2S,3R)-2,3-difluorohexoxy]benzene
CID 97103069
2-(3-methylbutoxymethyl)pentane-1-sulfonyl chloride
CID 65012653

Frequently Asked Questions

What is the IUPAC name of 2-(phenoxymethyl)pentane-1-sulfonyl chloride?
The IUPAC name of 2-(phenoxymethyl)pentane-1-sulfonyl chloride (CID 65012905) is 2-(phenoxymethyl)pentane-1-sulfonyl chloride.
What is the SMILES notation for 2-(phenoxymethyl)pentane-1-sulfonyl chloride?
The canonical SMILES for 2-(phenoxymethyl)pentane-1-sulfonyl chloride is CCCC(COc1ccccc1)CS(=O)(=O)Cl.
What is the InChIKey of 2-(phenoxymethyl)pentane-1-sulfonyl chloride?
The InChIKey is QOYYZQIUFZKAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO3S/c1-2-6-11(10-17(13,14)15)9-16-12-7-4-3-5-8-12/h3-5,7-8,11H,2,6,9-10H2,1H3.
What are the key properties of 2-(phenoxymethyl)pentane-1-sulfonyl chloride?
2-(phenoxymethyl)pentane-1-sulfonyl chloride has a molecular weight of 276.78 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenoxymethyl)pentane-1-sulfonyl chloride is sourced from PubChem (CID 65012905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).