(3R,4S,6R)-4-(benzenesulfonyl)-3-ethyl-6-methyloxan-3-ol

C14H20O4S — CID 101176021

IUPAC(3R,4S,6R)-4-(benzenesulfonyl)-3-ethyl-6-methyloxan-3-ol
SMILESCC[C@@]1(O)CO[C@H](C)C[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H20O4S/c1-3-14(15)10-18-11(2)9-13(14)19(16,17)12-7-5-4-6-8-12/h4-8,11,13,15H,3,9-10H2,1-2H3/t11-,13+,14-/m1/s1
InChIKeyIPEAPOXSIKWDND-KWCYVHTRSA-N
MW284.38 g/mol
LogP1.78
Rot. Bonds3

About (3R,4S,6R)-4-(benzenesulfonyl)-3-ethyl-6-methyloxan-3-ol

(3R,4S,6R)-4-(benzenesulfonyl)-3-ethyl-6-methyloxan-3-ol (PubChem CID 101176021) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is (3R,4S,6R)-4-(benzenesulfonyl)-3-ethyl-6-methyloxan-3-ol.

Molecular Properties

Compound Name(3R,4S,6R)-4-(benzenesulfonyl)-3-ethyl-6-methyloxan-3-ol
PubChem CID101176021
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Name(3R,4S,6R)-4-(benzenesulfonyl)-3-ethyl-6-methyloxan-3-ol
SMILESCC[C@@]1(O)CO[C@H](C)C[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H20O4S/c1-3-14(15)10-18-11(2)9-13(14)19(16,17)12-7-5-4-6-8-12/h4-8,11,13,15H,3,9-10H2,1-2H3/t11-,13+,14-/m1/s1
InChIKeyIPEAPOXSIKWDND-KWCYVHTRSA-N
XLogP1.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(benzenesulfonyl)-6-methyloxan-3-ol
CID 101176023
4-(benzenesulfonyl)-6-methyloxan-3-one
CID 101176017
[(1R)-2,2-dimethylcyclopropyl]sulfonylbenzene
CID 95562608
[(2S)-2-(benzenesulfonyl)-1-(hydroxymethyl)cyclopropyl]methanol
CID 99999155
3-(benzenesulfonyl)-2,2-diethyloxirane
CID 14532903
[(1R,2R)-2-methylcyclohexyl]sulfonylbenzene
CID 102011157
(2-methylcyclopentyl)sulfonylbenzene
CID 14669547
cis-ethyl (1S,2R)-1-(aminomethyl)-2-(benzenesulfonyl)cyclopropane-1-carboxylate
CID 99999029
[1-(aminomethyl)-2-(benzenesulfonyl)cyclopropyl]methanol
CID 102568969
cis-(1S,2R)-1-amino-2-(benzenesulfonyl)cyclopropane-1-carboxylic acid
CID 99999201
(1R,7S,9R)-9-(benzenesulfonyl)bicyclo[5.2.0]nonan-1-ol
CID 10934846
(2S,4S)-2-(benzenesulfonylmethyl)-4-propyloxolane
CID 102328367

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-4-(benzenesulfonyl)-3-ethyl-6-methyloxan-3-ol?
The IUPAC name of (3R,4S,6R)-4-(benzenesulfonyl)-3-ethyl-6-methyloxan-3-ol (CID 101176021) is (3R,4S,6R)-4-(benzenesulfonyl)-3-ethyl-6-methyloxan-3-ol.
What is the SMILES notation for (3R,4S,6R)-4-(benzenesulfonyl)-3-ethyl-6-methyloxan-3-ol?
The canonical SMILES for (3R,4S,6R)-4-(benzenesulfonyl)-3-ethyl-6-methyloxan-3-ol is CC[C@@]1(O)CO[C@H](C)C[C@@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of (3R,4S,6R)-4-(benzenesulfonyl)-3-ethyl-6-methyloxan-3-ol?
The InChIKey is IPEAPOXSIKWDND-KWCYVHTRSA-N. The full InChI is InChI=1S/C14H20O4S/c1-3-14(15)10-18-11(2)9-13(14)19(16,17)12-7-5-4-6-8-12/h4-8,11,13,15H,3,9-10H2,1-2H3/t11-,13+,14-/m1/s1.
What are the key properties of (3R,4S,6R)-4-(benzenesulfonyl)-3-ethyl-6-methyloxan-3-ol?
(3R,4S,6R)-4-(benzenesulfonyl)-3-ethyl-6-methyloxan-3-ol has a molecular weight of 284.38 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R)-4-(benzenesulfonyl)-3-ethyl-6-methyloxan-3-ol is sourced from PubChem (CID 101176021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).