hexyl (2R)-2-(chloromethylsulfonyloxy)propanoate

C10H19ClO5S — CID 139966314

IUPAChexyl (2R)-2-(chloromethylsulfonyloxy)propanoate
SMILESCCCCCCOC(=O)[C@@H](C)OS(=O)(=O)CCl
InChIInChI=1S/C10H19ClO5S/c1-3-4-5-6-7-15-10(12)9(2)16-17(13,14)8-11/h9H,3-8H2,1-2H3/t9-/m1/s1
InChIKeyKFXGCKITOXMSAG-SECBINFHSA-N
MW286.78 g/mol
LogP2.04
Rot. Bonds9

About hexyl (2R)-2-(chloromethylsulfonyloxy)propanoate

hexyl (2R)-2-(chloromethylsulfonyloxy)propanoate (PubChem CID 139966314) has the molecular formula C10H19ClO5S and a molecular weight of 286.78 g/mol. Its IUPAC name is hexyl (2R)-2-(chloromethylsulfonyloxy)propanoate.

Molecular Properties

Compound Namehexyl (2R)-2-(chloromethylsulfonyloxy)propanoate
PubChem CID139966314
Molecular FormulaC10H19ClO5S
Molecular Weight286.78 g/mol
Exact Mass286.06
IUPAC Namehexyl (2R)-2-(chloromethylsulfonyloxy)propanoate
SMILESCCCCCCOC(=O)[C@@H](C)OS(=O)(=O)CCl
InChIInChI=1S/C10H19ClO5S/c1-3-4-5-6-7-15-10(12)9(2)16-17(13,14)8-11/h9H,3-8H2,1-2H3/t9-/m1/s1
InChIKeyKFXGCKITOXMSAG-SECBINFHSA-N
XLogP2.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

pentyl (2R)-2-(chloromethylsulfonyloxy)propanoate
CID 139966318
octadecyl 2-sulfooxypropanoate
CID 18954974
octyl (2R)-2-sulfooxypropanoate
CID 129387074
heptyl 2-ethoxypropanoate
CID 175702782
hexyl 2-phosphanyloxypropanoate
CID 19783897
nonyl 2-chloropropanoate
CID 527519
lithium;hexadecyl 2-hydroxypropanoate;hydride
CID 174573457
decyl 2-[(2-methylpropan-2-yl)oxy]propanoate
CID 175299623
heptadecyl (2S)-2-aminopropanoate
CID 122384608
heptyl 2-aminopropanoate
CID 14657662
octadecyl 3-chloro-2-methyl-3-oxopropanoate
CID 88619746
dioctyl carbonate
CID 174882674

Frequently Asked Questions

What is the IUPAC name of hexyl (2R)-2-(chloromethylsulfonyloxy)propanoate?
The IUPAC name of hexyl (2R)-2-(chloromethylsulfonyloxy)propanoate (CID 139966314) is hexyl (2R)-2-(chloromethylsulfonyloxy)propanoate.
What is the SMILES notation for hexyl (2R)-2-(chloromethylsulfonyloxy)propanoate?
The canonical SMILES for hexyl (2R)-2-(chloromethylsulfonyloxy)propanoate is CCCCCCOC(=O)[C@@H](C)OS(=O)(=O)CCl.
What is the InChIKey of hexyl (2R)-2-(chloromethylsulfonyloxy)propanoate?
The InChIKey is KFXGCKITOXMSAG-SECBINFHSA-N. The full InChI is InChI=1S/C10H19ClO5S/c1-3-4-5-6-7-15-10(12)9(2)16-17(13,14)8-11/h9H,3-8H2,1-2H3/t9-/m1/s1.
What are the key properties of hexyl (2R)-2-(chloromethylsulfonyloxy)propanoate?
hexyl (2R)-2-(chloromethylsulfonyloxy)propanoate has a molecular weight of 286.78 g/mol, XLogP of 2.04, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (2R)-2-(chloromethylsulfonyloxy)propanoate is sourced from PubChem (CID 139966314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).