[4-[(1-methylimidazol-2-yl)methyl]phenyl]methanesulfonyl chloride

C12H13ClN2O2S — CID 117458507

IUPAC[4-[(1-methylimidazol-2-yl)methyl]phenyl]methanesulfonyl chloride
SMILESCn1ccnc1Cc1ccc(CS(=O)(=O)Cl)cc1
InChIInChI=1S/C12H13ClN2O2S/c1-15-7-6-14-12(15)8-10-2-4-11(5-3-10)9-18(13,16)17/h2-7H,8-9H2,1H3
InChIKeyMGSPVPUUIUBBFS-UHFFFAOYSA-N
MW284.77 g/mol
LogP2.08
Rot. Bonds4

About [4-[(1-methylimidazol-2-yl)methyl]phenyl]methanesulfonyl chloride

[4-[(1-methylimidazol-2-yl)methyl]phenyl]methanesulfonyl chloride (PubChem CID 117458507) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is [4-[(1-methylimidazol-2-yl)methyl]phenyl]methanesulfonyl chloride.

Molecular Properties

Compound Name[4-[(1-methylimidazol-2-yl)methyl]phenyl]methanesulfonyl chloride
PubChem CID117458507
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC Name[4-[(1-methylimidazol-2-yl)methyl]phenyl]methanesulfonyl chloride
SMILESCn1ccnc1Cc1ccc(CS(=O)(=O)Cl)cc1
InChIInChI=1S/C12H13ClN2O2S/c1-15-7-6-14-12(15)8-10-2-4-11(5-3-10)9-18(13,16)17/h2-7H,8-9H2,1H3
InChIKeyMGSPVPUUIUBBFS-UHFFFAOYSA-N
XLogP2.08
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenyl)methyl]-1-methylimidazole
CID 143713939
1-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propan-1-one
CID 79737632
3-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propanoic acid
CID 117362604
(1-propylimidazol-2-yl)methanesulfonyl chloride
CID 79761559
2-(ethylsulfonylmethyl)-1-methylimidazole
CID 117187200
1-[4-(aminomethyl)phenyl]-N-[(1-methylimidazol-2-yl)methyl]methanesulfonamide
CID 63293761
2-[(3-bromo-4-chlorophenyl)methyl]-1-methylimidazole
CID 82561964
3-amino-2-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propanoic acid
CID 117402110
1-[2-chloro-4-[(1-methylimidazol-2-yl)methyl]phenyl]ethanamine
CID 82783395
1-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-sulfonyl chloride
CID 165495642
5-[(1-methylimidazol-2-yl)methyl]pyridin-3-ol
CID 83130464
1-[2-chloro-4-[(1-methylimidazol-2-yl)methyl]phenyl]-N-methylethanamine
CID 82783396

Frequently Asked Questions

What is the IUPAC name of [4-[(1-methylimidazol-2-yl)methyl]phenyl]methanesulfonyl chloride?
The IUPAC name of [4-[(1-methylimidazol-2-yl)methyl]phenyl]methanesulfonyl chloride (CID 117458507) is [4-[(1-methylimidazol-2-yl)methyl]phenyl]methanesulfonyl chloride.
What is the SMILES notation for [4-[(1-methylimidazol-2-yl)methyl]phenyl]methanesulfonyl chloride?
The canonical SMILES for [4-[(1-methylimidazol-2-yl)methyl]phenyl]methanesulfonyl chloride is Cn1ccnc1Cc1ccc(CS(=O)(=O)Cl)cc1.
What is the InChIKey of [4-[(1-methylimidazol-2-yl)methyl]phenyl]methanesulfonyl chloride?
The InChIKey is MGSPVPUUIUBBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S/c1-15-7-6-14-12(15)8-10-2-4-11(5-3-10)9-18(13,16)17/h2-7H,8-9H2,1H3.
What are the key properties of [4-[(1-methylimidazol-2-yl)methyl]phenyl]methanesulfonyl chloride?
[4-[(1-methylimidazol-2-yl)methyl]phenyl]methanesulfonyl chloride has a molecular weight of 284.77 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-methylimidazol-2-yl)methyl]phenyl]methanesulfonyl chloride is sourced from PubChem (CID 117458507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).