2-chloroacetic acid;methylsulfonyl methanesulfonate

C4H9ClO7S2 — CID 87115787

IUPAC2-chloroacetic acid;methylsulfonyl methanesulfonate
SMILESCS(=O)(=O)OS(C)(=O)=O.O=C(O)CCl
InChIInChI=1S/C2H3ClO2.C2H6O5S2/c3-1-2(4)5;1-8(3,4)7-9(2,5)6/h1H2,(H,4,5);1-2H3
InChIKeyRIOANDAAQZFHQM-UHFFFAOYSA-N
MW268.70 g/mol
LogP-0.77
Rot. Bonds3

About 2-chloroacetic acid;methylsulfonyl methanesulfonate

2-chloroacetic acid;methylsulfonyl methanesulfonate (PubChem CID 87115787) has the molecular formula C4H9ClO7S2 and a molecular weight of 268.70 g/mol. Its IUPAC name is 2-chloroacetic acid;methylsulfonyl methanesulfonate.

Molecular Properties

Compound Name2-chloroacetic acid;methylsulfonyl methanesulfonate
PubChem CID87115787
Molecular FormulaC4H9ClO7S2
Molecular Weight268.70 g/mol
Exact Mass267.95
IUPAC Name2-chloroacetic acid;methylsulfonyl methanesulfonate
SMILESCS(=O)(=O)OS(C)(=O)=O.O=C(O)CCl
InChIInChI=1S/C2H3ClO2.C2H6O5S2/c3-1-2(4)5;1-8(3,4)7-9(2,5)6/h1H2,(H,4,5);1-2H3
InChIKeyRIOANDAAQZFHQM-UHFFFAOYSA-N
XLogP-0.77
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;2-chloroacetic acid
CID 87108271
2-chloroacetic acid;silver
CID 87585147
nonaheptacontasodium;nonakis(2-chloroacetic acid)
CID 173182170
2-chloroacetic acid;N,N-dimethylmethanamine
CID 87770829
sodium;2-chloroacetic acid;trimethylsilanide
CID 159860782
2-aminoacetic acid;azane;2-chloroacetic acid
CID 174899372
2-chloroacetic acid;2-methoxyacetic acid
CID 162031776
bis(2-chloroacetic acid);ethane-1,2-diol
CID 71439919
tris(2-aminoethanol);2-chloroacetic acid
CID 22995154
2-chloroacetic acid;2-sulfanylacetic acid
CID 141375176
dichloromethane;methanesulfonic acid
CID 22465915
2-(bromo-ethyl-methyl-λ4-sulfanyl)acetic acid
CID 162394527

Frequently Asked Questions

What is the IUPAC name of 2-chloroacetic acid;methylsulfonyl methanesulfonate?
The IUPAC name of 2-chloroacetic acid;methylsulfonyl methanesulfonate (CID 87115787) is 2-chloroacetic acid;methylsulfonyl methanesulfonate.
What is the SMILES notation for 2-chloroacetic acid;methylsulfonyl methanesulfonate?
The canonical SMILES for 2-chloroacetic acid;methylsulfonyl methanesulfonate is CS(=O)(=O)OS(C)(=O)=O.O=C(O)CCl.
What is the InChIKey of 2-chloroacetic acid;methylsulfonyl methanesulfonate?
The InChIKey is RIOANDAAQZFHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3ClO2.C2H6O5S2/c3-1-2(4)5;1-8(3,4)7-9(2,5)6/h1H2,(H,4,5);1-2H3.
What are the key properties of 2-chloroacetic acid;methylsulfonyl methanesulfonate?
2-chloroacetic acid;methylsulfonyl methanesulfonate has a molecular weight of 268.70 g/mol, XLogP of -0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroacetic acid;methylsulfonyl methanesulfonate is sourced from PubChem (CID 87115787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).