2-[1-[(2,4,6-trimethylphenyl)methylsulfonylmethyl]cyclopropyl]acetic acid

C16H22O4S — CID 65442129

IUPAC2-[1-[(2,4,6-trimethylphenyl)methylsulfonylmethyl]cyclopropyl]acetic acid
SMILESCc1cc(C)c(CS(=O)(=O)CC2(CC(=O)O)CC2)c(C)c1
InChIInChI=1S/C16H22O4S/c1-11-6-12(2)14(13(3)7-11)9-21(19,20)10-16(4-5-16)8-15(17)18/h6-7H,4-5,8-10H2,1-3H3,(H,17,18)
InChIKeyHHTMIHJMZQGCNS-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.78
Rot. Bonds6

About 2-[1-[(2,4,6-trimethylphenyl)methylsulfonylmethyl]cyclopropyl]acetic acid

2-[1-[(2,4,6-trimethylphenyl)methylsulfonylmethyl]cyclopropyl]acetic acid (PubChem CID 65442129) has the molecular formula C16H22O4S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-[1-[(2,4,6-trimethylphenyl)methylsulfonylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2,4,6-trimethylphenyl)methylsulfonylmethyl]cyclopropyl]acetic acid
PubChem CID65442129
Molecular FormulaC16H22O4S
Molecular Weight310.42 g/mol
Exact Mass310.12
IUPAC Name2-[1-[(2,4,6-trimethylphenyl)methylsulfonylmethyl]cyclopropyl]acetic acid
SMILESCc1cc(C)c(CS(=O)(=O)CC2(CC(=O)O)CC2)c(C)c1
InChIInChI=1S/C16H22O4S/c1-11-6-12(2)14(13(3)7-11)9-21(19,20)10-16(4-5-16)8-15(17)18/h6-7H,4-5,8-10H2,1-3H3,(H,17,18)
InChIKeyHHTMIHJMZQGCNS-UHFFFAOYSA-N
XLogP2.78
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,4,6-trimethylphenyl)methylsulfonyl]propanoic acid
CID 62543115
2-[1-(pyrimidin-2-ylmethylsulfonylmethyl)cyclopropyl]acetic acid
CID 65443713
methyl 2-[1-[(3,5-dimethylphenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776733
2-[1-[(3,4-dichlorophenyl)methylsulfonylmethyl]cyclopropyl]acetic acid
CID 65443709
2-[1-(2-ethylbutylsulfonylmethyl)cyclopropyl]acetic acid
CID 82927078
2-[1-(butylsulfonylmethyl)cyclopropyl]acetic acid
CID 65443307
2-[1-(cyanomethylsulfonylmethyl)cyclopropyl]acetic acid
CID 65442523
2-[1-(2-methoxyethylsulfonylmethyl)cyclopropyl]acetic acid
CID 65443321
2-[1-[(1-propan-2-ylpyrazol-3-yl)methylsulfonylmethyl]cyclopropyl]acetic acid
CID 65442521
methyl 2-[1-[(2,5-dimethylphenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776640
2-[1-[(2-methyltetrazol-5-yl)methylsulfonylmethyl]cyclopropyl]acetic acid
CID 107043084
2-[1-(2,2,2-trifluoroethylsulfonylmethyl)cyclopropyl]acetic acid
CID 65441743

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,4,6-trimethylphenyl)methylsulfonylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[(2,4,6-trimethylphenyl)methylsulfonylmethyl]cyclopropyl]acetic acid (CID 65442129) is 2-[1-[(2,4,6-trimethylphenyl)methylsulfonylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[(2,4,6-trimethylphenyl)methylsulfonylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[(2,4,6-trimethylphenyl)methylsulfonylmethyl]cyclopropyl]acetic acid is Cc1cc(C)c(CS(=O)(=O)CC2(CC(=O)O)CC2)c(C)c1.
What is the InChIKey of 2-[1-[(2,4,6-trimethylphenyl)methylsulfonylmethyl]cyclopropyl]acetic acid?
The InChIKey is HHTMIHJMZQGCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4S/c1-11-6-12(2)14(13(3)7-11)9-21(19,20)10-16(4-5-16)8-15(17)18/h6-7H,4-5,8-10H2,1-3H3,(H,17,18).
What are the key properties of 2-[1-[(2,4,6-trimethylphenyl)methylsulfonylmethyl]cyclopropyl]acetic acid?
2-[1-[(2,4,6-trimethylphenyl)methylsulfonylmethyl]cyclopropyl]acetic acid has a molecular weight of 310.42 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,4,6-trimethylphenyl)methylsulfonylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65442129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).