2-[1-(1-methoxypropan-2-ylsulfonylmethyl)cyclopropyl]acetic acid

C10H18O5S — CID 65444117

IUPAC2-[1-(1-methoxypropan-2-ylsulfonylmethyl)cyclopropyl]acetic acid
SMILESCOCC(C)S(=O)(=O)CC1(CC(=O)O)CC1
InChIInChI=1S/C10H18O5S/c1-8(6-15-2)16(13,14)7-10(3-4-10)5-9(11)12/h8H,3-7H2,1-2H3,(H,11,12)
InChIKeyWHQGLOQYFXXCHJ-UHFFFAOYSA-N
MW250.32 g/mol
LogP0.69
Rot. Bonds7

About 2-[1-(1-methoxypropan-2-ylsulfonylmethyl)cyclopropyl]acetic acid

2-[1-(1-methoxypropan-2-ylsulfonylmethyl)cyclopropyl]acetic acid (PubChem CID 65444117) has the molecular formula C10H18O5S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-[1-(1-methoxypropan-2-ylsulfonylmethyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(1-methoxypropan-2-ylsulfonylmethyl)cyclopropyl]acetic acid
PubChem CID65444117
Molecular FormulaC10H18O5S
Molecular Weight250.32 g/mol
Exact Mass250.09
IUPAC Name2-[1-(1-methoxypropan-2-ylsulfonylmethyl)cyclopropyl]acetic acid
SMILESCOCC(C)S(=O)(=O)CC1(CC(=O)O)CC1
InChIInChI=1S/C10H18O5S/c1-8(6-15-2)16(13,14)7-10(3-4-10)5-9(11)12/h8H,3-7H2,1-2H3,(H,11,12)
InChIKeyWHQGLOQYFXXCHJ-UHFFFAOYSA-N
XLogP0.69
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-methoxypropan-2-ylsulfonylmethyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(1-methoxypropan-2-ylsulfonylmethyl)cyclopropyl]acetic acid (CID 65444117) is 2-[1-(1-methoxypropan-2-ylsulfonylmethyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(1-methoxypropan-2-ylsulfonylmethyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(1-methoxypropan-2-ylsulfonylmethyl)cyclopropyl]acetic acid is COCC(C)S(=O)(=O)CC1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-(1-methoxypropan-2-ylsulfonylmethyl)cyclopropyl]acetic acid?
The InChIKey is WHQGLOQYFXXCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5S/c1-8(6-15-2)16(13,14)7-10(3-4-10)5-9(11)12/h8H,3-7H2,1-2H3,(H,11,12).
What are the key properties of 2-[1-(1-methoxypropan-2-ylsulfonylmethyl)cyclopropyl]acetic acid?
2-[1-(1-methoxypropan-2-ylsulfonylmethyl)cyclopropyl]acetic acid has a molecular weight of 250.32 g/mol, XLogP of 0.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-methoxypropan-2-ylsulfonylmethyl)cyclopropyl]acetic acid is sourced from PubChem (CID 65444117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).