1-[(4-chlorophenyl)methoxymethylsulfonyl]-2-methylsulfonylbenzene

C15H15ClO5S2 — CID 159132073

IUPAC1-[(4-chlorophenyl)methoxymethylsulfonyl]-2-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)COCc1ccc(Cl)cc1
InChIInChI=1S/C15H15ClO5S2/c1-22(17,18)14-4-2-3-5-15(14)23(19,20)11-21-10-12-6-8-13(16)9-7-12/h2-9H,10-11H2,1H3
InChIKeyKHAGGMIJJFAWIF-UHFFFAOYSA-N
MW374.87 g/mol
LogP2.69
Rot. Bonds6

About 1-[(4-chlorophenyl)methoxymethylsulfonyl]-2-methylsulfonylbenzene

1-[(4-chlorophenyl)methoxymethylsulfonyl]-2-methylsulfonylbenzene (PubChem CID 159132073) has the molecular formula C15H15ClO5S2 and a molecular weight of 374.87 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methoxymethylsulfonyl]-2-methylsulfonylbenzene.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methoxymethylsulfonyl]-2-methylsulfonylbenzene
PubChem CID159132073
Molecular FormulaC15H15ClO5S2
Molecular Weight374.87 g/mol
Exact Mass374.00
IUPAC Name1-[(4-chlorophenyl)methoxymethylsulfonyl]-2-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)COCc1ccc(Cl)cc1
InChIInChI=1S/C15H15ClO5S2/c1-22(17,18)14-4-2-3-5-15(14)23(19,20)11-21-10-12-6-8-13(16)9-7-12/h2-9H,10-11H2,1H3
InChIKeyKHAGGMIJJFAWIF-UHFFFAOYSA-N
XLogP2.69
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methoxymethylsulfonyl]-2-methylsulfonylbenzene?
The IUPAC name of 1-[(4-chlorophenyl)methoxymethylsulfonyl]-2-methylsulfonylbenzene (CID 159132073) is 1-[(4-chlorophenyl)methoxymethylsulfonyl]-2-methylsulfonylbenzene.
What is the SMILES notation for 1-[(4-chlorophenyl)methoxymethylsulfonyl]-2-methylsulfonylbenzene?
The canonical SMILES for 1-[(4-chlorophenyl)methoxymethylsulfonyl]-2-methylsulfonylbenzene is CS(=O)(=O)c1ccccc1S(=O)(=O)COCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methoxymethylsulfonyl]-2-methylsulfonylbenzene?
The InChIKey is KHAGGMIJJFAWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClO5S2/c1-22(17,18)14-4-2-3-5-15(14)23(19,20)11-21-10-12-6-8-13(16)9-7-12/h2-9H,10-11H2,1H3.
What are the key properties of 1-[(4-chlorophenyl)methoxymethylsulfonyl]-2-methylsulfonylbenzene?
1-[(4-chlorophenyl)methoxymethylsulfonyl]-2-methylsulfonylbenzene has a molecular weight of 374.87 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methoxymethylsulfonyl]-2-methylsulfonylbenzene is sourced from PubChem (CID 159132073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).