[(3S)-3-hydroxy-2,2-dimethylpent-4-enyl] 3-chloropropane-1-sulfonate

C10H19ClO4S — CID 86628877

IUPAC[(3S)-3-hydroxy-2,2-dimethylpent-4-enyl] 3-chloropropane-1-sulfonate
SMILESC=C[C@H](O)C(C)(C)COS(=O)(=O)CCCCl
InChIInChI=1S/C10H19ClO4S/c1-4-9(12)10(2,3)8-15-16(13,14)7-5-6-11/h4,9,12H,1,5-8H2,2-3H3/t9-/m0/s1
InChIKeyAOCZXWDLPLTFJZ-VIFPVBQESA-N
MW270.78 g/mol
LogP1.53
Rot. Bonds8

About [(3S)-3-hydroxy-2,2-dimethylpent-4-enyl] 3-chloropropane-1-sulfonate

[(3S)-3-hydroxy-2,2-dimethylpent-4-enyl] 3-chloropropane-1-sulfonate (PubChem CID 86628877) has the molecular formula C10H19ClO4S and a molecular weight of 270.78 g/mol. Its IUPAC name is [(3S)-3-hydroxy-2,2-dimethylpent-4-enyl] 3-chloropropane-1-sulfonate.

Molecular Properties

Compound Name[(3S)-3-hydroxy-2,2-dimethylpent-4-enyl] 3-chloropropane-1-sulfonate
PubChem CID86628877
Molecular FormulaC10H19ClO4S
Molecular Weight270.78 g/mol
Exact Mass270.07
IUPAC Name[(3S)-3-hydroxy-2,2-dimethylpent-4-enyl] 3-chloropropane-1-sulfonate
SMILESC=C[C@H](O)C(C)(C)COS(=O)(=O)CCCCl
InChIInChI=1S/C10H19ClO4S/c1-4-9(12)10(2,3)8-15-16(13,14)7-5-6-11/h4,9,12H,1,5-8H2,2-3H3/t9-/m0/s1
InChIKeyAOCZXWDLPLTFJZ-VIFPVBQESA-N
XLogP1.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.78
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze [(3S)-3-hydroxy-2,2-dimethylpent-4-enyl] 3-chloropropane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-hydroxy-2,2-dimethylpent-4-enyl] 3-chloropropane-1-sulfonate?
The IUPAC name of [(3S)-3-hydroxy-2,2-dimethylpent-4-enyl] 3-chloropropane-1-sulfonate (CID 86628877) is [(3S)-3-hydroxy-2,2-dimethylpent-4-enyl] 3-chloropropane-1-sulfonate.
What is the SMILES notation for [(3S)-3-hydroxy-2,2-dimethylpent-4-enyl] 3-chloropropane-1-sulfonate?
The canonical SMILES for [(3S)-3-hydroxy-2,2-dimethylpent-4-enyl] 3-chloropropane-1-sulfonate is C=C[C@H](O)C(C)(C)COS(=O)(=O)CCCCl.
What is the InChIKey of [(3S)-3-hydroxy-2,2-dimethylpent-4-enyl] 3-chloropropane-1-sulfonate?
The InChIKey is AOCZXWDLPLTFJZ-VIFPVBQESA-N. The full InChI is InChI=1S/C10H19ClO4S/c1-4-9(12)10(2,3)8-15-16(13,14)7-5-6-11/h4,9,12H,1,5-8H2,2-3H3/t9-/m0/s1.
What are the key properties of [(3S)-3-hydroxy-2,2-dimethylpent-4-enyl] 3-chloropropane-1-sulfonate?
[(3S)-3-hydroxy-2,2-dimethylpent-4-enyl] 3-chloropropane-1-sulfonate has a molecular weight of 270.78 g/mol, XLogP of 1.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-hydroxy-2,2-dimethylpent-4-enyl] 3-chloropropane-1-sulfonate is sourced from PubChem (CID 86628877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).