(3-chloro-2-oxopropyl) 2-methylbenzenesulfonate

C10H11ClO4S — CID 23443884

IUPAC(3-chloro-2-oxopropyl) 2-methylbenzenesulfonate
SMILESCc1ccccc1S(=O)(=O)OCC(=O)CCl
InChIInChI=1S/C10H11ClO4S/c1-8-4-2-3-5-10(8)16(13,14)15-7-9(12)6-11/h2-5H,6-7H2,1H3
InChIKeyFPIRIBBEAJWISE-UHFFFAOYSA-N
MW262.71 g/mol
LogP1.51
Rot. Bonds5

About (3-chloro-2-oxopropyl) 2-methylbenzenesulfonate

(3-chloro-2-oxopropyl) 2-methylbenzenesulfonate (PubChem CID 23443884) has the molecular formula C10H11ClO4S and a molecular weight of 262.71 g/mol. Its IUPAC name is (3-chloro-2-oxopropyl) 2-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-chloro-2-oxopropyl) 2-methylbenzenesulfonate
PubChem CID23443884
Molecular FormulaC10H11ClO4S
Molecular Weight262.71 g/mol
Exact Mass262.01
IUPAC Name(3-chloro-2-oxopropyl) 2-methylbenzenesulfonate
SMILESCc1ccccc1S(=O)(=O)OCC(=O)CCl
InChIInChI=1S/C10H11ClO4S/c1-8-4-2-3-5-10(8)16(13,14)15-7-9(12)6-11/h2-5H,6-7H2,1H3
InChIKeyFPIRIBBEAJWISE-UHFFFAOYSA-N
XLogP1.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.71
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-methylphenyl)methyl 2-methylbenzenesulfonate
CID 175605056
2-[(2-methylphenyl)sulfonylamino]ethyl 2-methylbenzenesulfonate
CID 86744340
[(2S)-2-hydroxy-2-phenylethyl] 2-methylbenzenesulfonate
CID 141255681
3-aminopropanoic acid;benzyl 2-methylbenzenesulfonate
CID 174390135
tridecyl 2-methylbenzenesulfonate
CID 173454644
oxiran-2-ylmethyl 2-methylbenzenesulfonate
CID 18997202
ethyl 2-[2-(2-methylphenyl)sulfonyloxyethoxy]propanoate
CID 175027563
2-(2-methylphenyl)sulfonyloxypentanoic acid
CID 87962042
CID 173257865
CID 173257865
2,2,3,3-tetrafluoropropyl 2-methylbenzenesulfonate
CID 145096850
2-methylbenzenesulfonic acid
CID 6925
3-cyclopropylprop-2-ynyl 2-methylbenzenesulfonate
CID 86709301

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-oxopropyl) 2-methylbenzenesulfonate?
The IUPAC name of (3-chloro-2-oxopropyl) 2-methylbenzenesulfonate (CID 23443884) is (3-chloro-2-oxopropyl) 2-methylbenzenesulfonate.
What is the SMILES notation for (3-chloro-2-oxopropyl) 2-methylbenzenesulfonate?
The canonical SMILES for (3-chloro-2-oxopropyl) 2-methylbenzenesulfonate is Cc1ccccc1S(=O)(=O)OCC(=O)CCl.
What is the InChIKey of (3-chloro-2-oxopropyl) 2-methylbenzenesulfonate?
The InChIKey is FPIRIBBEAJWISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO4S/c1-8-4-2-3-5-10(8)16(13,14)15-7-9(12)6-11/h2-5H,6-7H2,1H3.
What are the key properties of (3-chloro-2-oxopropyl) 2-methylbenzenesulfonate?
(3-chloro-2-oxopropyl) 2-methylbenzenesulfonate has a molecular weight of 262.71 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-oxopropyl) 2-methylbenzenesulfonate is sourced from PubChem (CID 23443884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).