methyl 3-(benzenesulfonyl)-2-chloropropanoate

C10H11ClO4S — CID 555250

IUPACmethyl 3-(benzenesulfonyl)-2-chloropropanoate
SMILESCOC(=O)C(Cl)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C10H11ClO4S/c1-15-10(12)9(11)7-16(13,14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3
InChIKeyAPPFCDWFBACDIW-UHFFFAOYSA-N
MW262.71 g/mol
LogP1.24
Rot. Bonds4

About methyl 3-(benzenesulfonyl)-2-chloropropanoate

methyl 3-(benzenesulfonyl)-2-chloropropanoate (PubChem CID 555250) has the molecular formula C10H11ClO4S and a molecular weight of 262.71 g/mol. Its IUPAC name is methyl 3-(benzenesulfonyl)-2-chloropropanoate.

Molecular Properties

Compound Namemethyl 3-(benzenesulfonyl)-2-chloropropanoate
PubChem CID555250
Molecular FormulaC10H11ClO4S
Molecular Weight262.71 g/mol
Exact Mass262.01
IUPAC Namemethyl 3-(benzenesulfonyl)-2-chloropropanoate
SMILESCOC(=O)C(Cl)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C10H11ClO4S/c1-15-10(12)9(11)7-16(13,14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3
InChIKeyAPPFCDWFBACDIW-UHFFFAOYSA-N
XLogP1.24
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.71
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl (phenylsulphonyl)acetate
CID 82078
Methyl 2-(phenylsulfinyl)acetate
CID 84191
Methyl phenylsulfonyl acetate
CID 555619
3-(Benzenesulfonyl)propanoic acid
CID 555252
Methyl 3-(phenylsulfonyl)propionate
CID 4193353
Sulfone, 2-acetoxypropyl phenyl
CID 538760
2-(Benzenesulfonyl)ethyl acetate
CID 44377376
Methyl 2-(4-chlorobenzenesulfonyl)acetate
CID 868600
Methyl 3-[(4-chlorophenyl)sulfonyl]propanoate
CID 759358
2-(Benzenesulfonyl)propanoic acid
CID 316229
Methyl 2-(4-fluorobenzenesulfonyl)acetate
CID 28940039
Ethyl 2-fluoro-2-(phenylsulfonyl)acetate
CID 14064388

Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzenesulfonyl)-2-chloropropanoate?
The IUPAC name of methyl 3-(benzenesulfonyl)-2-chloropropanoate (CID 555250) is methyl 3-(benzenesulfonyl)-2-chloropropanoate.
What is the SMILES notation for methyl 3-(benzenesulfonyl)-2-chloropropanoate?
The canonical SMILES for methyl 3-(benzenesulfonyl)-2-chloropropanoate is COC(=O)C(Cl)CS(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 3-(benzenesulfonyl)-2-chloropropanoate?
The InChIKey is APPFCDWFBACDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO4S/c1-15-10(12)9(11)7-16(13,14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3.
What are the key properties of methyl 3-(benzenesulfonyl)-2-chloropropanoate?
methyl 3-(benzenesulfonyl)-2-chloropropanoate has a molecular weight of 262.71 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzenesulfonyl)-2-chloropropanoate is sourced from PubChem (CID 555250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).