methyl 5-chlorosulfonyl-2-propoxybenzoate

C11H13ClO5S — CID 10493908

IUPACmethyl 5-chlorosulfonyl-2-propoxybenzoate
SMILESCCCOc1ccc(S(=O)(=O)Cl)cc1C(=O)OC
InChIInChI=1S/C11H13ClO5S/c1-3-6-17-10-5-4-8(18(12,14)15)7-9(10)11(13)16-2/h4-5,7H,3,6H2,1-2H3
InChIKeyVDCKNUGPGANPEE-UHFFFAOYSA-N
MW292.74 g/mol
LogP2.19
Rot. Bonds5

About methyl 5-chlorosulfonyl-2-propoxybenzoate

methyl 5-chlorosulfonyl-2-propoxybenzoate (PubChem CID 10493908) has the molecular formula C11H13ClO5S and a molecular weight of 292.74 g/mol. Its IUPAC name is methyl 5-chlorosulfonyl-2-propoxybenzoate.

Molecular Properties

Compound Namemethyl 5-chlorosulfonyl-2-propoxybenzoate
PubChem CID10493908
Molecular FormulaC11H13ClO5S
Molecular Weight292.74 g/mol
Exact Mass292.02
IUPAC Namemethyl 5-chlorosulfonyl-2-propoxybenzoate
SMILESCCCOc1ccc(S(=O)(=O)Cl)cc1C(=O)OC
InChIInChI=1S/C11H13ClO5S/c1-3-6-17-10-5-4-8(18(12,14)15)7-9(10)11(13)16-2/h4-5,7H,3,6H2,1-2H3
InChIKeyVDCKNUGPGANPEE-UHFFFAOYSA-N
XLogP2.19
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.74
LogP ≤ 52.19
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-propoxybenzoate?
The IUPAC name of methyl 5-chlorosulfonyl-2-propoxybenzoate (CID 10493908) is methyl 5-chlorosulfonyl-2-propoxybenzoate.
What is the SMILES notation for methyl 5-chlorosulfonyl-2-propoxybenzoate?
The canonical SMILES for methyl 5-chlorosulfonyl-2-propoxybenzoate is CCCOc1ccc(S(=O)(=O)Cl)cc1C(=O)OC.
What is the InChIKey of methyl 5-chlorosulfonyl-2-propoxybenzoate?
The InChIKey is VDCKNUGPGANPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO5S/c1-3-6-17-10-5-4-8(18(12,14)15)7-9(10)11(13)16-2/h4-5,7H,3,6H2,1-2H3.
What are the key properties of methyl 5-chlorosulfonyl-2-propoxybenzoate?
methyl 5-chlorosulfonyl-2-propoxybenzoate has a molecular weight of 292.74 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chlorosulfonyl-2-propoxybenzoate is sourced from PubChem (CID 10493908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).