methyl 1-[(3S)-3-fluorobutan-2-yl]sulfonylcyclopropane-1-carboxylate

C9H15FO4S — CID 174102314

IUPACmethyl 1-[(3S)-3-fluorobutan-2-yl]sulfonylcyclopropane-1-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)C(C)[C@H](C)F)CC1
InChIInChI=1S/C9H15FO4S/c1-6(10)7(2)15(12,13)9(4-5-9)8(11)14-3/h6-7H,4-5H2,1-3H3/t6-,7?/m0/s1
InChIKeyLWFGJTMPSFHNAV-PKPIPKONSA-N
MW238.28 g/mol
LogP0.85
Rot. Bonds4

About methyl 1-[(3S)-3-fluorobutan-2-yl]sulfonylcyclopropane-1-carboxylate

methyl 1-[(3S)-3-fluorobutan-2-yl]sulfonylcyclopropane-1-carboxylate (PubChem CID 174102314) has the molecular formula C9H15FO4S and a molecular weight of 238.28 g/mol. Its IUPAC name is methyl 1-[(3S)-3-fluorobutan-2-yl]sulfonylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3S)-3-fluorobutan-2-yl]sulfonylcyclopropane-1-carboxylate
PubChem CID174102314
Molecular FormulaC9H15FO4S
Molecular Weight238.28 g/mol
Exact Mass238.07
IUPAC Namemethyl 1-[(3S)-3-fluorobutan-2-yl]sulfonylcyclopropane-1-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)C(C)[C@H](C)F)CC1
InChIInChI=1S/C9H15FO4S/c1-6(10)7(2)15(12,13)9(4-5-9)8(11)14-3/h6-7H,4-5H2,1-3H3/t6-,7?/m0/s1
InChIKeyLWFGJTMPSFHNAV-PKPIPKONSA-N
XLogP0.85
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3S)-3-fluorobutan-2-yl]sulfonylcyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[(3S)-3-fluorobutan-2-yl]sulfonylcyclopropane-1-carboxylate (CID 174102314) is methyl 1-[(3S)-3-fluorobutan-2-yl]sulfonylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[(3S)-3-fluorobutan-2-yl]sulfonylcyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[(3S)-3-fluorobutan-2-yl]sulfonylcyclopropane-1-carboxylate is COC(=O)C1(S(=O)(=O)C(C)[C@H](C)F)CC1.
What is the InChIKey of methyl 1-[(3S)-3-fluorobutan-2-yl]sulfonylcyclopropane-1-carboxylate?
The InChIKey is LWFGJTMPSFHNAV-PKPIPKONSA-N. The full InChI is InChI=1S/C9H15FO4S/c1-6(10)7(2)15(12,13)9(4-5-9)8(11)14-3/h6-7H,4-5H2,1-3H3/t6-,7?/m0/s1.
What are the key properties of methyl 1-[(3S)-3-fluorobutan-2-yl]sulfonylcyclopropane-1-carboxylate?
methyl 1-[(3S)-3-fluorobutan-2-yl]sulfonylcyclopropane-1-carboxylate has a molecular weight of 238.28 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3S)-3-fluorobutan-2-yl]sulfonylcyclopropane-1-carboxylate is sourced from PubChem (CID 174102314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).