methyl 4-chlorosulfonylbenzoate

C8H7ClO4S — CID 4738388

IUPACmethyl 4-chlorosulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C8H7ClO4S/c1-13-8(10)6-2-4-7(5-3-6)14(9,11)12/h2-5H,1H3
InChIKeyMOFQDKOKODUZPK-UHFFFAOYSA-N
MW234.66 g/mol
LogP1.40
Rot. Bonds2

About methyl 4-chlorosulfonylbenzoate

methyl 4-chlorosulfonylbenzoate (PubChem CID 4738388) has the molecular formula C8H7ClO4S and a molecular weight of 234.66 g/mol. Its IUPAC name is methyl 4-chlorosulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-chlorosulfonylbenzoate
PubChem CID4738388
Molecular FormulaC8H7ClO4S
Molecular Weight234.66 g/mol
Exact Mass233.98
IUPAC Namemethyl 4-chlorosulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C8H7ClO4S/c1-13-8(10)6-2-4-7(5-3-6)14(9,11)12/h2-5H,1H3
InChIKeyMOFQDKOKODUZPK-UHFFFAOYSA-N
XLogP1.40
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.66
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chlorosulfonylbenzoate?
The IUPAC name of methyl 4-chlorosulfonylbenzoate (CID 4738388) is methyl 4-chlorosulfonylbenzoate.
What is the SMILES notation for methyl 4-chlorosulfonylbenzoate?
The canonical SMILES for methyl 4-chlorosulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of methyl 4-chlorosulfonylbenzoate?
The InChIKey is MOFQDKOKODUZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO4S/c1-13-8(10)6-2-4-7(5-3-6)14(9,11)12/h2-5H,1H3.
What are the key properties of methyl 4-chlorosulfonylbenzoate?
methyl 4-chlorosulfonylbenzoate has a molecular weight of 234.66 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chlorosulfonylbenzoate is sourced from PubChem (CID 4738388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).