[(3S)-5-(1-chloropropylsulfonyloxy)-4,4-dimethylpent-1-en-3-yl] acetate

C12H21ClO5S — CID 87366293

IUPAC[(3S)-5-(1-chloropropylsulfonyloxy)-4,4-dimethylpent-1-en-3-yl] acetate
SMILESC=C[C@H](OC(C)=O)C(C)(C)COS(=O)(=O)C(Cl)CC
InChIInChI=1S/C12H21ClO5S/c1-6-10(18-9(3)14)12(4,5)8-17-19(15,16)11(13)7-2/h6,10-11H,1,7-8H2,2-5H3/t10-,11?/m0/s1
InChIKeyJORVFTAXPOBCGH-VUWPPUDQSA-N
MW312.82 g/mol
LogP2.45
Rot. Bonds8

About [(3S)-5-(1-chloropropylsulfonyloxy)-4,4-dimethylpent-1-en-3-yl] acetate

[(3S)-5-(1-chloropropylsulfonyloxy)-4,4-dimethylpent-1-en-3-yl] acetate (PubChem CID 87366293) has the molecular formula C12H21ClO5S and a molecular weight of 312.82 g/mol. Its IUPAC name is [(3S)-5-(1-chloropropylsulfonyloxy)-4,4-dimethylpent-1-en-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-5-(1-chloropropylsulfonyloxy)-4,4-dimethylpent-1-en-3-yl] acetate
PubChem CID87366293
Molecular FormulaC12H21ClO5S
Molecular Weight312.82 g/mol
Exact Mass312.08
IUPAC Name[(3S)-5-(1-chloropropylsulfonyloxy)-4,4-dimethylpent-1-en-3-yl] acetate
SMILESC=C[C@H](OC(C)=O)C(C)(C)COS(=O)(=O)C(Cl)CC
InChIInChI=1S/C12H21ClO5S/c1-6-10(18-9(3)14)12(4,5)8-17-19(15,16)11(13)7-2/h6,10-11H,1,7-8H2,2-5H3/t10-,11?/m0/s1
InChIKeyJORVFTAXPOBCGH-VUWPPUDQSA-N
XLogP2.45
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-4-[(1R)-1-chloropropyl]sulfonyloxy-3,3-dimethyl-1-oxobutan-2-yl] acetate
CID 140533862
4,4-dimethylpent-1-en-3-yl acetate
CID 12593030
[(3R,4S)-4-hydroxy-4-methyldec-1-en-3-yl] acetate
CID 101235915
[(3R)-pent-1-en-3-yl] acetate
CID 92859949
[(2Z)-6-ethyl-5-methyl-5-propan-2-ylocta-2,7-dien-4-yl] acetate
CID 129071112
[(3S,4S)-4-hydroxy-4-phenylpent-1-en-3-yl] acetate
CID 101235897
3,3-dimethylpentan-2-yl acetate
CID 55253134
[(3S)-3-hydroxy-2,2-dimethylpent-4-enyl] 3-chloropropane-1-sulfonate
CID 86628877
1-chlorobut-3-en-2-yl acetate
CID 12671643
1-silylpropyl acetate
CID 173180610
1-prop-2-enoxypropyl acetate
CID 142726831
1-hydroxypropyl 2-methyl-2-prop-2-enylpent-4-enoate
CID 174488664

Frequently Asked Questions

What is the IUPAC name of [(3S)-5-(1-chloropropylsulfonyloxy)-4,4-dimethylpent-1-en-3-yl] acetate?
The IUPAC name of [(3S)-5-(1-chloropropylsulfonyloxy)-4,4-dimethylpent-1-en-3-yl] acetate (CID 87366293) is [(3S)-5-(1-chloropropylsulfonyloxy)-4,4-dimethylpent-1-en-3-yl] acetate.
What is the SMILES notation for [(3S)-5-(1-chloropropylsulfonyloxy)-4,4-dimethylpent-1-en-3-yl] acetate?
The canonical SMILES for [(3S)-5-(1-chloropropylsulfonyloxy)-4,4-dimethylpent-1-en-3-yl] acetate is C=C[C@H](OC(C)=O)C(C)(C)COS(=O)(=O)C(Cl)CC.
What is the InChIKey of [(3S)-5-(1-chloropropylsulfonyloxy)-4,4-dimethylpent-1-en-3-yl] acetate?
The InChIKey is JORVFTAXPOBCGH-VUWPPUDQSA-N. The full InChI is InChI=1S/C12H21ClO5S/c1-6-10(18-9(3)14)12(4,5)8-17-19(15,16)11(13)7-2/h6,10-11H,1,7-8H2,2-5H3/t10-,11?/m0/s1.
What are the key properties of [(3S)-5-(1-chloropropylsulfonyloxy)-4,4-dimethylpent-1-en-3-yl] acetate?
[(3S)-5-(1-chloropropylsulfonyloxy)-4,4-dimethylpent-1-en-3-yl] acetate has a molecular weight of 312.82 g/mol, XLogP of 2.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-(1-chloropropylsulfonyloxy)-4,4-dimethylpent-1-en-3-yl] acetate is sourced from PubChem (CID 87366293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).