2-[(4-chlorophenyl)methoxymethyl]-3-methylbutane-1-sulfonyl chloride

C13H18Cl2O3S — CID 65131172

IUPAC2-[(4-chlorophenyl)methoxymethyl]-3-methylbutane-1-sulfonyl chloride
SMILESCC(C)C(COCc1ccc(Cl)cc1)CS(=O)(=O)Cl
InChIInChI=1S/C13H18Cl2O3S/c1-10(2)12(9-19(15,16)17)8-18-7-11-3-5-13(14)6-4-11/h3-6,10,12H,7-9H2,1-2H3
InChIKeyWSNSUZAIIGFKFG-UHFFFAOYSA-N
MW325.26 g/mol
LogP3.70
Rot. Bonds7

About 2-[(4-chlorophenyl)methoxymethyl]-3-methylbutane-1-sulfonyl chloride

2-[(4-chlorophenyl)methoxymethyl]-3-methylbutane-1-sulfonyl chloride (PubChem CID 65131172) has the molecular formula C13H18Cl2O3S and a molecular weight of 325.26 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methoxymethyl]-3-methylbutane-1-sulfonyl chloride.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methoxymethyl]-3-methylbutane-1-sulfonyl chloride
PubChem CID65131172
Molecular FormulaC13H18Cl2O3S
Molecular Weight325.26 g/mol
Exact Mass324.04
IUPAC Name2-[(4-chlorophenyl)methoxymethyl]-3-methylbutane-1-sulfonyl chloride
SMILESCC(C)C(COCc1ccc(Cl)cc1)CS(=O)(=O)Cl
InChIInChI=1S/C13H18Cl2O3S/c1-10(2)12(9-19(15,16)17)8-18-7-11-3-5-13(14)6-4-11/h3-6,10,12H,7-9H2,1-2H3
InChIKeyWSNSUZAIIGFKFG-UHFFFAOYSA-N
XLogP3.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.26
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methoxymethyl]-3-methylbutane-1-sulfonyl chloride?
The IUPAC name of 2-[(4-chlorophenyl)methoxymethyl]-3-methylbutane-1-sulfonyl chloride (CID 65131172) is 2-[(4-chlorophenyl)methoxymethyl]-3-methylbutane-1-sulfonyl chloride.
What is the SMILES notation for 2-[(4-chlorophenyl)methoxymethyl]-3-methylbutane-1-sulfonyl chloride?
The canonical SMILES for 2-[(4-chlorophenyl)methoxymethyl]-3-methylbutane-1-sulfonyl chloride is CC(C)C(COCc1ccc(Cl)cc1)CS(=O)(=O)Cl.
What is the InChIKey of 2-[(4-chlorophenyl)methoxymethyl]-3-methylbutane-1-sulfonyl chloride?
The InChIKey is WSNSUZAIIGFKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2O3S/c1-10(2)12(9-19(15,16)17)8-18-7-11-3-5-13(14)6-4-11/h3-6,10,12H,7-9H2,1-2H3.
What are the key properties of 2-[(4-chlorophenyl)methoxymethyl]-3-methylbutane-1-sulfonyl chloride?
2-[(4-chlorophenyl)methoxymethyl]-3-methylbutane-1-sulfonyl chloride has a molecular weight of 325.26 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methoxymethyl]-3-methylbutane-1-sulfonyl chloride is sourced from PubChem (CID 65131172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).