methyl 2-chloro-4-methylsulfonyl-3-prop-2-ynoxybenzoate

C12H11ClO5S — CID 11438101

IUPACmethyl 2-chloro-4-methylsulfonyl-3-prop-2-ynoxybenzoate
SMILESC#CCOc1c(S(C)(=O)=O)ccc(C(=O)OC)c1Cl
InChIInChI=1S/C12H11ClO5S/c1-4-7-18-11-9(19(3,15)16)6-5-8(10(11)13)12(14)17-2/h1,5-6H,7H2,2-3H3
InChIKeyLBLXVODGPLQEII-UHFFFAOYSA-N
MW302.74 g/mol
LogP1.54
Rot. Bonds4

About methyl 2-chloro-4-methylsulfonyl-3-prop-2-ynoxybenzoate

methyl 2-chloro-4-methylsulfonyl-3-prop-2-ynoxybenzoate (PubChem CID 11438101) has the molecular formula C12H11ClO5S and a molecular weight of 302.74 g/mol. Its IUPAC name is methyl 2-chloro-4-methylsulfonyl-3-prop-2-ynoxybenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-methylsulfonyl-3-prop-2-ynoxybenzoate
PubChem CID11438101
Molecular FormulaC12H11ClO5S
Molecular Weight302.74 g/mol
Exact Mass302.00
IUPAC Namemethyl 2-chloro-4-methylsulfonyl-3-prop-2-ynoxybenzoate
SMILESC#CCOc1c(S(C)(=O)=O)ccc(C(=O)OC)c1Cl
InChIInChI=1S/C12H11ClO5S/c1-4-7-18-11-9(19(3,15)16)6-5-8(10(11)13)12(14)17-2/h1,5-6H,7H2,2-3H3
InChIKeyLBLXVODGPLQEII-UHFFFAOYSA-N
XLogP1.54
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.74
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-methylsulfonyl-3-prop-2-ynoxybenzoate?
The IUPAC name of methyl 2-chloro-4-methylsulfonyl-3-prop-2-ynoxybenzoate (CID 11438101) is methyl 2-chloro-4-methylsulfonyl-3-prop-2-ynoxybenzoate.
What is the SMILES notation for methyl 2-chloro-4-methylsulfonyl-3-prop-2-ynoxybenzoate?
The canonical SMILES for methyl 2-chloro-4-methylsulfonyl-3-prop-2-ynoxybenzoate is C#CCOc1c(S(C)(=O)=O)ccc(C(=O)OC)c1Cl.
What is the InChIKey of methyl 2-chloro-4-methylsulfonyl-3-prop-2-ynoxybenzoate?
The InChIKey is LBLXVODGPLQEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO5S/c1-4-7-18-11-9(19(3,15)16)6-5-8(10(11)13)12(14)17-2/h1,5-6H,7H2,2-3H3.
What are the key properties of methyl 2-chloro-4-methylsulfonyl-3-prop-2-ynoxybenzoate?
methyl 2-chloro-4-methylsulfonyl-3-prop-2-ynoxybenzoate has a molecular weight of 302.74 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-methylsulfonyl-3-prop-2-ynoxybenzoate is sourced from PubChem (CID 11438101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).