[(2S)-2-(3-chlorophenyl)propyl] methanesulfonate

C10H13ClO3S — CID 129412331

IUPAC[(2S)-2-(3-chlorophenyl)propyl] methanesulfonate
SMILESC[C@H](COS(C)(=O)=O)c1cccc(Cl)c1
InChIInChI=1S/C10H13ClO3S/c1-8(7-14-15(2,12)13)9-4-3-5-10(11)6-9/h3-6,8H,7H2,1-2H3/t8-/m1/s1
InChIKeyJYUDZVPPLCNCHS-MRVPVSSYSA-N
MW248.73 g/mol
LogP2.42
Rot. Bonds4

About [(2S)-2-(3-chlorophenyl)propyl] methanesulfonate

[(2S)-2-(3-chlorophenyl)propyl] methanesulfonate (PubChem CID 129412331) has the molecular formula C10H13ClO3S and a molecular weight of 248.73 g/mol. Its IUPAC name is [(2S)-2-(3-chlorophenyl)propyl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-2-(3-chlorophenyl)propyl] methanesulfonate
PubChem CID129412331
Molecular FormulaC10H13ClO3S
Molecular Weight248.73 g/mol
Exact Mass248.03
IUPAC Name[(2S)-2-(3-chlorophenyl)propyl] methanesulfonate
SMILESC[C@H](COS(C)(=O)=O)c1cccc(Cl)c1
InChIInChI=1S/C10H13ClO3S/c1-8(7-14-15(2,12)13)9-4-3-5-10(11)6-9/h3-6,8H,7H2,1-2H3/t8-/m1/s1
InChIKeyJYUDZVPPLCNCHS-MRVPVSSYSA-N
XLogP2.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.73
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-(1-methoxypropan-2-yl)benzene
CID 170008686
3-(3-chlorophenyl)butanoic acid
CID 71683749
1-(3-chlorophenyl)-2-methylsulfonylpropan-1-ol
CID 102550104
1-(3-chlorophenyl)-2-methylsulfonylpropan-1-amine
CID 102550992
N-[2-(3-chlorophenyl)propyl]-2-methylpropan-1-amine
CID 66436956
[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl] methanesulfonate
CID 87403220
5-(3-chlorophenyl)hexane-2,3-diol
CID 83924628
[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl] methanesulfonate
CID 87788193
[(2R)-2-(2,4-dichlorophenyl)-3-(2,6-dichlorophenyl)propyl] methanesulfonate
CID 129384562
1-chloro-3-(1-methoxyethyl)benzene
CID 19931374
N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylsulfonylpropan-1-amine
CID 81372354
[1-(3-chlorophenyl)-2-methylsulfonylpropyl]hydrazine
CID 105289216

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(3-chlorophenyl)propyl] methanesulfonate?
The IUPAC name of [(2S)-2-(3-chlorophenyl)propyl] methanesulfonate (CID 129412331) is [(2S)-2-(3-chlorophenyl)propyl] methanesulfonate.
What is the SMILES notation for [(2S)-2-(3-chlorophenyl)propyl] methanesulfonate?
The canonical SMILES for [(2S)-2-(3-chlorophenyl)propyl] methanesulfonate is C[C@H](COS(C)(=O)=O)c1cccc(Cl)c1.
What is the InChIKey of [(2S)-2-(3-chlorophenyl)propyl] methanesulfonate?
The InChIKey is JYUDZVPPLCNCHS-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H13ClO3S/c1-8(7-14-15(2,12)13)9-4-3-5-10(11)6-9/h3-6,8H,7H2,1-2H3/t8-/m1/s1.
What are the key properties of [(2S)-2-(3-chlorophenyl)propyl] methanesulfonate?
[(2S)-2-(3-chlorophenyl)propyl] methanesulfonate has a molecular weight of 248.73 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(3-chlorophenyl)propyl] methanesulfonate is sourced from PubChem (CID 129412331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).