(2S,3S,5S)-5-(benzenesulfonyl)-3-methyl-2-prop-2-enyloxolane

C14H18O3S — CID 91992795

IUPAC(2S,3S,5S)-5-(benzenesulfonyl)-3-methyl-2-prop-2-enyloxolane
SMILESC=CC[C@@H]1O[C@@H](S(=O)(=O)c2ccccc2)C[C@@H]1C
InChIInChI=1S/C14H18O3S/c1-3-7-13-11(2)10-14(17-13)18(15,16)12-8-5-4-6-9-12/h3-6,8-9,11,13-14H,1,7,10H2,2H3/t11-,13-,14-/m0/s1
InChIKeyBPIMFQBNTYDKRD-UBHSHLNASA-N
MW266.36 g/mol
LogP2.79
Rot. Bonds4

About (2S,3S,5S)-5-(benzenesulfonyl)-3-methyl-2-prop-2-enyloxolane

(2S,3S,5S)-5-(benzenesulfonyl)-3-methyl-2-prop-2-enyloxolane (PubChem CID 91992795) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is (2S,3S,5S)-5-(benzenesulfonyl)-3-methyl-2-prop-2-enyloxolane.

Molecular Properties

Compound Name(2S,3S,5S)-5-(benzenesulfonyl)-3-methyl-2-prop-2-enyloxolane
PubChem CID91992795
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name(2S,3S,5S)-5-(benzenesulfonyl)-3-methyl-2-prop-2-enyloxolane
SMILESC=CC[C@@H]1O[C@@H](S(=O)(=O)c2ccccc2)C[C@@H]1C
InChIInChI=1S/C14H18O3S/c1-3-7-13-11(2)10-14(17-13)18(15,16)12-8-5-4-6-9-12/h3-6,8-9,11,13-14H,1,7,10H2,2H3/t11-,13-,14-/m0/s1
InChIKeyBPIMFQBNTYDKRD-UBHSHLNASA-N
XLogP2.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Sulfonium, dimethyl((tetrahydro-2-furanyl)methyl)-, 4-methylbenzenesulfonate (1:1)
CID 3062268
Sulfonium, butylmethyl((tetrahydro-2-furanyl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062270
Sulfonium, dimethyl(3-(tetrahydro-2-furanyl)propyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062274
Dimethyl-2-(tetrahydro-2-furanyl)ethylsulfonium
CID 24846345
2-(Benzenesulfonyl)-3-propyloxirane
CID 14532897
1-Methyl-2-(2-propan-2-yloxyethylsulfonyl)benzene
CID 71981822
chloro-[[(2R,4R,5S)-4-fluoro-5-[(4-methylphenyl)sulfinylmethyl]oxolan-2-yl]methyl]mercury
CID 134880965
3-[2-(Benzenesulfonyl)-2-fluoroethyl]oxolane
CID 134921093
3-(2,2-Difluoro-2-(phenylsulfonyl)ethyl)-4-methyltetrahydrofuran
CID 163297774
(4-Ethoxycyclohexen-1-yl)sulfonylbenzene
CID 13897760
(2R,3S)-6-(benzenesulfonyl)-2,3-dimethyloxane
CID 14446823
(4R,5S)-4-[1-(benzenesulfonyl)ethenyl]decan-5-ol
CID 14891604

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S)-5-(benzenesulfonyl)-3-methyl-2-prop-2-enyloxolane?
The IUPAC name of (2S,3S,5S)-5-(benzenesulfonyl)-3-methyl-2-prop-2-enyloxolane (CID 91992795) is (2S,3S,5S)-5-(benzenesulfonyl)-3-methyl-2-prop-2-enyloxolane.
What is the SMILES notation for (2S,3S,5S)-5-(benzenesulfonyl)-3-methyl-2-prop-2-enyloxolane?
The canonical SMILES for (2S,3S,5S)-5-(benzenesulfonyl)-3-methyl-2-prop-2-enyloxolane is C=CC[C@@H]1O[C@@H](S(=O)(=O)c2ccccc2)C[C@@H]1C.
What is the InChIKey of (2S,3S,5S)-5-(benzenesulfonyl)-3-methyl-2-prop-2-enyloxolane?
The InChIKey is BPIMFQBNTYDKRD-UBHSHLNASA-N. The full InChI is InChI=1S/C14H18O3S/c1-3-7-13-11(2)10-14(17-13)18(15,16)12-8-5-4-6-9-12/h3-6,8-9,11,13-14H,1,7,10H2,2H3/t11-,13-,14-/m0/s1.
What are the key properties of (2S,3S,5S)-5-(benzenesulfonyl)-3-methyl-2-prop-2-enyloxolane?
(2S,3S,5S)-5-(benzenesulfonyl)-3-methyl-2-prop-2-enyloxolane has a molecular weight of 266.36 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S)-5-(benzenesulfonyl)-3-methyl-2-prop-2-enyloxolane is sourced from PubChem (CID 91992795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).