methyl 4-chlorosulfonylbenzenesulfonate

C7H7ClO5S2 — CID 87295190

IUPACmethyl 4-chlorosulfonylbenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C7H7ClO5S2/c1-13-15(11,12)7-4-2-6(3-5-7)14(8,9)10/h2-5H,1H3
InChIKeyDISDHAGZTQDTOX-UHFFFAOYSA-N
MW270.72 g/mol
LogP0.95
Rot. Bonds3

About methyl 4-chlorosulfonylbenzenesulfonate

methyl 4-chlorosulfonylbenzenesulfonate (PubChem CID 87295190) has the molecular formula C7H7ClO5S2 and a molecular weight of 270.72 g/mol. Its IUPAC name is methyl 4-chlorosulfonylbenzenesulfonate.

Molecular Properties

Compound Namemethyl 4-chlorosulfonylbenzenesulfonate
PubChem CID87295190
Molecular FormulaC7H7ClO5S2
Molecular Weight270.72 g/mol
Exact Mass269.94
IUPAC Namemethyl 4-chlorosulfonylbenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C7H7ClO5S2/c1-13-15(11,12)7-4-2-6(3-5-7)14(8,9)10/h2-5H,1H3
InChIKeyDISDHAGZTQDTOX-UHFFFAOYSA-N
XLogP0.95
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
methyl 4-methylbenzenesulfonate;zinc
CID 174756808
methyl methanesulfonate;bis(methyl 4-methylbenzenesulfonate)
CID 159322206
4-(4-chlorosulfonylphenoxy)benzenesulfonyl chloride
CID 8484
methyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzenesulfonate
CID 58719245
fluoromethane;4-methylbenzenesulfonyl chloride
CID 91127409
dimethyl benzene-1,3-disulfonate
CID 19918774
ethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate
CID 159715992
4-silylbenzenesulfonyl chloride
CID 174005817
4-bromobenzenesulfonyl chloride
CID 174561770
chloromethylbenzene;methyl 4-methylbenzenesulfonate
CID 174804366

Frequently Asked Questions

What is the IUPAC name of methyl 4-chlorosulfonylbenzenesulfonate?
The IUPAC name of methyl 4-chlorosulfonylbenzenesulfonate (CID 87295190) is methyl 4-chlorosulfonylbenzenesulfonate.
What is the SMILES notation for methyl 4-chlorosulfonylbenzenesulfonate?
The canonical SMILES for methyl 4-chlorosulfonylbenzenesulfonate is COS(=O)(=O)c1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of methyl 4-chlorosulfonylbenzenesulfonate?
The InChIKey is DISDHAGZTQDTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClO5S2/c1-13-15(11,12)7-4-2-6(3-5-7)14(8,9)10/h2-5H,1H3.
What are the key properties of methyl 4-chlorosulfonylbenzenesulfonate?
methyl 4-chlorosulfonylbenzenesulfonate has a molecular weight of 270.72 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chlorosulfonylbenzenesulfonate is sourced from PubChem (CID 87295190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).