methyl 2-[1-[(4-bromophenyl)methylsulfonylmethyl]cyclopropyl]acetate

C14H17BrO4S — CID 107776726

IUPACmethyl 2-[1-[(4-bromophenyl)methylsulfonylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)(=O)Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C14H17BrO4S/c1-19-13(16)8-14(6-7-14)10-20(17,18)9-11-2-4-12(15)5-3-11/h2-5H,6-10H2,1H3
InChIKeySHMRMLRIOYFRLR-UHFFFAOYSA-N
MW361.26 g/mol
LogP2.71
Rot. Bonds6

About methyl 2-[1-[(4-bromophenyl)methylsulfonylmethyl]cyclopropyl]acetate

methyl 2-[1-[(4-bromophenyl)methylsulfonylmethyl]cyclopropyl]acetate (PubChem CID 107776726) has the molecular formula C14H17BrO4S and a molecular weight of 361.26 g/mol. Its IUPAC name is methyl 2-[1-[(4-bromophenyl)methylsulfonylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(4-bromophenyl)methylsulfonylmethyl]cyclopropyl]acetate
PubChem CID107776726
Molecular FormulaC14H17BrO4S
Molecular Weight361.26 g/mol
Exact Mass360.00
IUPAC Namemethyl 2-[1-[(4-bromophenyl)methylsulfonylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)(=O)Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C14H17BrO4S/c1-19-13(16)8-14(6-7-14)10-20(17,18)9-11-2-4-12(15)5-3-11/h2-5H,6-10H2,1H3
InChIKeySHMRMLRIOYFRLR-UHFFFAOYSA-N
XLogP2.71
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(4-bromophenyl)methylsulfonylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(4-bromophenyl)methylsulfonylmethyl]cyclopropyl]acetate (CID 107776726) is methyl 2-[1-[(4-bromophenyl)methylsulfonylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(4-bromophenyl)methylsulfonylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(4-bromophenyl)methylsulfonylmethyl]cyclopropyl]acetate is COC(=O)CC1(CS(=O)(=O)Cc2ccc(Br)cc2)CC1.
What is the InChIKey of methyl 2-[1-[(4-bromophenyl)methylsulfonylmethyl]cyclopropyl]acetate?
The InChIKey is SHMRMLRIOYFRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO4S/c1-19-13(16)8-14(6-7-14)10-20(17,18)9-11-2-4-12(15)5-3-11/h2-5H,6-10H2,1H3.
What are the key properties of methyl 2-[1-[(4-bromophenyl)methylsulfonylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(4-bromophenyl)methylsulfonylmethyl]cyclopropyl]acetate has a molecular weight of 361.26 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(4-bromophenyl)methylsulfonylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107776726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).