1-[(1R,2R)-1-(benzenesulfonyl)-2-propylcyclopropyl]butan-1-ol

C16H24O3S — CID 102122729

IUPAC1-[(1R,2R)-1-(benzenesulfonyl)-2-propylcyclopropyl]butan-1-ol
SMILESCCCC(O)[C@@]1(S(=O)(=O)c2ccccc2)C[C@H]1CCC
InChIInChI=1S/C16H24O3S/c1-3-8-13-12-16(13,15(17)9-4-2)20(18,19)14-10-6-5-7-11-14/h5-7,10-11,13,15,17H,3-4,8-9,12H2,1-2H3/t13-,15?,16-/m1/s1
InChIKeyVYNXAZRLZYILCD-YAELJHOLSA-N
MW296.43 g/mol
LogP3.18
Rot. Bonds7

About 1-[(1R,2R)-1-(benzenesulfonyl)-2-propylcyclopropyl]butan-1-ol

1-[(1R,2R)-1-(benzenesulfonyl)-2-propylcyclopropyl]butan-1-ol (PubChem CID 102122729) has the molecular formula C16H24O3S and a molecular weight of 296.43 g/mol. Its IUPAC name is 1-[(1R,2R)-1-(benzenesulfonyl)-2-propylcyclopropyl]butan-1-ol.

Molecular Properties

Compound Name1-[(1R,2R)-1-(benzenesulfonyl)-2-propylcyclopropyl]butan-1-ol
PubChem CID102122729
Molecular FormulaC16H24O3S
Molecular Weight296.43 g/mol
Exact Mass296.14
IUPAC Name1-[(1R,2R)-1-(benzenesulfonyl)-2-propylcyclopropyl]butan-1-ol
SMILESCCCC(O)[C@@]1(S(=O)(=O)c2ccccc2)C[C@H]1CCC
InChIInChI=1S/C16H24O3S/c1-3-8-13-12-16(13,15(17)9-4-2)20(18,19)14-10-6-5-7-11-14/h5-7,10-11,13,15,17H,3-4,8-9,12H2,1-2H3/t13-,15?,16-/m1/s1
InChIKeyVYNXAZRLZYILCD-YAELJHOLSA-N
XLogP3.18
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.43
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-1-(benzenesulfonyl)-2-propylcyclopropyl]butan-1-ol?
The IUPAC name of 1-[(1R,2R)-1-(benzenesulfonyl)-2-propylcyclopropyl]butan-1-ol (CID 102122729) is 1-[(1R,2R)-1-(benzenesulfonyl)-2-propylcyclopropyl]butan-1-ol.
What is the SMILES notation for 1-[(1R,2R)-1-(benzenesulfonyl)-2-propylcyclopropyl]butan-1-ol?
The canonical SMILES for 1-[(1R,2R)-1-(benzenesulfonyl)-2-propylcyclopropyl]butan-1-ol is CCCC(O)[C@@]1(S(=O)(=O)c2ccccc2)C[C@H]1CCC.
What is the InChIKey of 1-[(1R,2R)-1-(benzenesulfonyl)-2-propylcyclopropyl]butan-1-ol?
The InChIKey is VYNXAZRLZYILCD-YAELJHOLSA-N. The full InChI is InChI=1S/C16H24O3S/c1-3-8-13-12-16(13,15(17)9-4-2)20(18,19)14-10-6-5-7-11-14/h5-7,10-11,13,15,17H,3-4,8-9,12H2,1-2H3/t13-,15?,16-/m1/s1.
What are the key properties of 1-[(1R,2R)-1-(benzenesulfonyl)-2-propylcyclopropyl]butan-1-ol?
1-[(1R,2R)-1-(benzenesulfonyl)-2-propylcyclopropyl]butan-1-ol has a molecular weight of 296.43 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-1-(benzenesulfonyl)-2-propylcyclopropyl]butan-1-ol is sourced from PubChem (CID 102122729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).