methyl 5-chlorosulfonyl-2-ethoxybenzoate

C10H11ClO5S — CID 18785123

IUPACmethyl 5-chlorosulfonyl-2-ethoxybenzoate
SMILESCCOc1ccc(S(=O)(=O)Cl)cc1C(=O)OC
InChIInChI=1S/C10H11ClO5S/c1-3-16-9-5-4-7(17(11,13)14)6-8(9)10(12)15-2/h4-6H,3H2,1-2H3
InChIKeyWEMPSVOPLDKKRH-UHFFFAOYSA-N
MW278.71 g/mol
LogP1.80
Rot. Bonds4

About methyl 5-chlorosulfonyl-2-ethoxybenzoate

methyl 5-chlorosulfonyl-2-ethoxybenzoate (PubChem CID 18785123) has the molecular formula C10H11ClO5S and a molecular weight of 278.71 g/mol. Its IUPAC name is methyl 5-chlorosulfonyl-2-ethoxybenzoate.

Molecular Properties

Compound Namemethyl 5-chlorosulfonyl-2-ethoxybenzoate
PubChem CID18785123
Molecular FormulaC10H11ClO5S
Molecular Weight278.71 g/mol
Exact Mass278.00
IUPAC Namemethyl 5-chlorosulfonyl-2-ethoxybenzoate
SMILESCCOc1ccc(S(=O)(=O)Cl)cc1C(=O)OC
InChIInChI=1S/C10H11ClO5S/c1-3-16-9-5-4-7(17(11,13)14)6-8(9)10(12)15-2/h4-6H,3H2,1-2H3
InChIKeyWEMPSVOPLDKKRH-UHFFFAOYSA-N
XLogP1.80
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.71
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chlorosulfonyl-2-ethoxybenzoate?
The IUPAC name of methyl 5-chlorosulfonyl-2-ethoxybenzoate (CID 18785123) is methyl 5-chlorosulfonyl-2-ethoxybenzoate.
What is the SMILES notation for methyl 5-chlorosulfonyl-2-ethoxybenzoate?
The canonical SMILES for methyl 5-chlorosulfonyl-2-ethoxybenzoate is CCOc1ccc(S(=O)(=O)Cl)cc1C(=O)OC.
What is the InChIKey of methyl 5-chlorosulfonyl-2-ethoxybenzoate?
The InChIKey is WEMPSVOPLDKKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO5S/c1-3-16-9-5-4-7(17(11,13)14)6-8(9)10(12)15-2/h4-6H,3H2,1-2H3.
What are the key properties of methyl 5-chlorosulfonyl-2-ethoxybenzoate?
methyl 5-chlorosulfonyl-2-ethoxybenzoate has a molecular weight of 278.71 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chlorosulfonyl-2-ethoxybenzoate is sourced from PubChem (CID 18785123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).