pentyl (2R)-2-(chloromethylsulfonyloxy)propanoate

C9H17ClO5S — CID 139966318

IUPACpentyl (2R)-2-(chloromethylsulfonyloxy)propanoate
SMILESCCCCCOC(=O)[C@@H](C)OS(=O)(=O)CCl
InChIInChI=1S/C9H17ClO5S/c1-3-4-5-6-14-9(11)8(2)15-16(12,13)7-10/h8H,3-7H2,1-2H3/t8-/m1/s1
InChIKeyZREICVIDUXQRLL-MRVPVSSYSA-N
MW272.75 g/mol
LogP1.65
Rot. Bonds8

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

pentyl (2R)-2-(chloromethylsulfonyloxy)propanoate (PubChem CID 139966318) has the molecular formula C9H17ClO5S and a molecular weight of 272.75 g/mol. Its IUPAC name is pentyl (2R)-2-(chloromethylsulfonyloxy)propanoate.

Molecular Properties

Compound Namepentyl (2R)-2-(chloromethylsulfonyloxy)propanoate
PubChem CID139966318
Molecular FormulaC9H17ClO5S
Molecular Weight272.75 g/mol
Exact Mass272.05
IUPAC Namepentyl (2R)-2-(chloromethylsulfonyloxy)propanoate
SMILESCCCCCOC(=O)[C@@H](C)OS(=O)(=O)CCl
InChIInChI=1S/C9H17ClO5S/c1-3-4-5-6-14-9(11)8(2)15-16(12,13)7-10/h8H,3-7H2,1-2H3/t8-/m1/s1
InChIKeyZREICVIDUXQRLL-MRVPVSSYSA-N
XLogP1.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 51.65
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

hexyl (2R)-2-(chloromethylsulfonyloxy)propanoate
CID 139966314
octadecyl 2-sulfooxypropanoate
CID 18954974
octyl (2R)-2-sulfooxypropanoate
CID 129387074
heptyl 2-ethoxypropanoate
CID 175702782
hexyl 2-phosphanyloxypropanoate
CID 19783897
propyl 2-[4-(3-oxobutan-2-yloxysulfonyl)butylsulfonyloxy]propanoate
CID 122599996
nonyl 2-chloropropanoate
CID 527519
dipentyl 2,3-dichlorobutanedioate
CID 87640918
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

Frequently Asked Questions

What is the IUPAC name of pentyl (2R)-2-(chloromethylsulfonyloxy)propanoate?
The IUPAC name of pentyl (2R)-2-(chloromethylsulfonyloxy)propanoate (CID 139966318) is pentyl (2R)-2-(chloromethylsulfonyloxy)propanoate.
What is the SMILES notation for pentyl (2R)-2-(chloromethylsulfonyloxy)propanoate?
The canonical SMILES for pentyl (2R)-2-(chloromethylsulfonyloxy)propanoate is CCCCCOC(=O)[C@@H](C)OS(=O)(=O)CCl.
What is the InChIKey of pentyl (2R)-2-(chloromethylsulfonyloxy)propanoate?
The InChIKey is ZREICVIDUXQRLL-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H17ClO5S/c1-3-4-5-6-14-9(11)8(2)15-16(12,13)7-10/h8H,3-7H2,1-2H3/t8-/m1/s1.
What are the key properties of pentyl (2R)-2-(chloromethylsulfonyloxy)propanoate?
pentyl (2R)-2-(chloromethylsulfonyloxy)propanoate has a molecular weight of 272.75 g/mol, XLogP of 1.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (2R)-2-(chloromethylsulfonyloxy)propanoate is sourced from PubChem (CID 139966318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).