(2S,3R)-3-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfonyl-2-methyloxolane

C14H18F2O4S — CID 124868221

IUPAC(2S,3R)-3-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfonyl-2-methyloxolane
SMILESC[C@@H]1OCC[C@H]1S(=O)(=O)[C@H](C)c1ccc(OC(F)F)cc1
InChIInChI=1S/C14H18F2O4S/c1-9-13(7-8-19-9)21(17,18)10(2)11-3-5-12(6-4-11)20-14(15)16/h3-6,9-10,13-14H,7-8H2,1-2H3/t9-,10+,13+/m0/s1
InChIKeyBBMFOTPNPPQTHV-OPQQBVKSSA-N
MW320.36 g/mol
LogP2.94
Rot. Bonds5

About (2S,3R)-3-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfonyl-2-methyloxolane

(2S,3R)-3-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfonyl-2-methyloxolane (PubChem CID 124868221) has the molecular formula C14H18F2O4S and a molecular weight of 320.36 g/mol. Its IUPAC name is (2S,3R)-3-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfonyl-2-methyloxolane.

Molecular Properties

Compound Name(2S,3R)-3-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfonyl-2-methyloxolane
PubChem CID124868221
Molecular FormulaC14H18F2O4S
Molecular Weight320.36 g/mol
Exact Mass320.09
IUPAC Name(2S,3R)-3-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfonyl-2-methyloxolane
SMILESC[C@@H]1OCC[C@H]1S(=O)(=O)[C@H](C)c1ccc(OC(F)F)cc1
InChIInChI=1S/C14H18F2O4S/c1-9-13(7-8-19-9)21(17,18)10(2)11-3-5-12(6-4-11)20-14(15)16/h3-6,9-10,13-14H,7-8H2,1-2H3/t9-,10+,13+/m0/s1
InChIKeyBBMFOTPNPPQTHV-OPQQBVKSSA-N
XLogP2.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(difluoromethoxy)phenyl]-N-methyl-N-(2-methyloxolan-3-yl)ethane-1,2-diamine
CID 82733160
1-(4-methoxyphenyl)-2-(2-methyloxolan-3-yl)sulfonylethanamine
CID 107758080
1-(4-methoxyphenyl)-N-methyl-2-(2-methyloxolan-3-yl)sulfonylethanamine
CID 107758027
N-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]-2-methyloxolan-3-amine
CID 82726102
3-(2-methyloxolan-3-yl)sulfonyl-3-phenylpropan-1-amine
CID 107766551
2-[4-(difluoromethoxy)phenyl]-3-(5-methyloxolan-2-yl)-3-oxopropanenitrile
CID 81330451
(2S,3S)-N-[(1S)-1-(4-fluoro-3,5-dimethylphenyl)ethyl]-2-methyloxolane-3-sulfonamide
CID 129446442
4-(difluoromethoxy)benzenesulfonate
CID 150290603
1-[4-(difluoromethoxy)phenyl]-N-methyl-N-(oxolan-2-ylmethyl)ethanamine
CID 71879523
(1R)-1-[4-(difluoromethoxy)phenyl]-N-methyl-N-[[(2R)-oxolan-2-yl]methyl]ethanamine
CID 124866653
3-cyclopropyl-2-[4-(difluoromethoxy)phenyl]-3-oxopropanenitrile
CID 43156910
4-(2-methyloxolan-3-yl)sulfonylpentan-2-one
CID 107764075

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfonyl-2-methyloxolane?
The IUPAC name of (2S,3R)-3-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfonyl-2-methyloxolane (CID 124868221) is (2S,3R)-3-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfonyl-2-methyloxolane.
What is the SMILES notation for (2S,3R)-3-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfonyl-2-methyloxolane?
The canonical SMILES for (2S,3R)-3-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfonyl-2-methyloxolane is C[C@@H]1OCC[C@H]1S(=O)(=O)[C@H](C)c1ccc(OC(F)F)cc1.
What is the InChIKey of (2S,3R)-3-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfonyl-2-methyloxolane?
The InChIKey is BBMFOTPNPPQTHV-OPQQBVKSSA-N. The full InChI is InChI=1S/C14H18F2O4S/c1-9-13(7-8-19-9)21(17,18)10(2)11-3-5-12(6-4-11)20-14(15)16/h3-6,9-10,13-14H,7-8H2,1-2H3/t9-,10+,13+/m0/s1.
What are the key properties of (2S,3R)-3-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfonyl-2-methyloxolane?
(2S,3R)-3-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfonyl-2-methyloxolane has a molecular weight of 320.36 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfonyl-2-methyloxolane is sourced from PubChem (CID 124868221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).