propyl 5-chlorosulfonyl-2-methylbenzoate

C11H13ClO4S — CID 65398255

IUPACpropyl 5-chlorosulfonyl-2-methylbenzoate
SMILESCCCOC(=O)c1cc(S(=O)(=O)Cl)ccc1C
InChIInChI=1S/C11H13ClO4S/c1-3-6-16-11(13)10-7-9(17(12,14)15)5-4-8(10)2/h4-5,7H,3,6H2,1-2H3
InChIKeySLCBYFWCQDNYLN-UHFFFAOYSA-N
MW276.74 g/mol
LogP2.49
Rot. Bonds4

About propyl 5-chlorosulfonyl-2-methylbenzoate

propyl 5-chlorosulfonyl-2-methylbenzoate (PubChem CID 65398255) has the molecular formula C11H13ClO4S and a molecular weight of 276.74 g/mol. Its IUPAC name is propyl 5-chlorosulfonyl-2-methylbenzoate.

Molecular Properties

Compound Namepropyl 5-chlorosulfonyl-2-methylbenzoate
PubChem CID65398255
Molecular FormulaC11H13ClO4S
Molecular Weight276.74 g/mol
Exact Mass276.02
IUPAC Namepropyl 5-chlorosulfonyl-2-methylbenzoate
SMILESCCCOC(=O)c1cc(S(=O)(=O)Cl)ccc1C
InChIInChI=1S/C11H13ClO4S/c1-3-6-16-11(13)10-7-9(17(12,14)15)5-4-8(10)2/h4-5,7H,3,6H2,1-2H3
InChIKeySLCBYFWCQDNYLN-UHFFFAOYSA-N
XLogP2.49
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.74
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

butyl 5-chlorosulfonyl-2-methylbenzoate
CID 65397685
2-methoxyethyl 5-chlorosulfonyl-2-methylbenzoate
CID 65375266
propyl 5-chlorosulfonyl-2-ethoxybenzoate
CID 65395767
2-propoxyethyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 65375891
2-propylsulfonylethyl 5-amino-2-methylbenzoate
CID 106728752
propyl 2-methylbenzoate
CID 23432654
propyl 2-fluoro-5-sulfamoylbenzoate
CID 35544265
2-cyclopropylethyl 2-methyl-5-sulfamoylbenzoate
CID 103714805
3-methoxypropyl 5-chlorosulfonyl-2-methoxybenzoate
CID 65397137
2-(2,6-dichlorophenoxy)ethyl 2-methyl-5-methylsulfonylbenzoate
CID 7849697
2-cyclopropylethyl 5-chlorosulfonyl-2-ethoxybenzoate
CID 106206893
methyl 2-methyl-5-(propylsulfamoyl)benzoate
CID 95970856

Frequently Asked Questions

What is the IUPAC name of propyl 5-chlorosulfonyl-2-methylbenzoate?
The IUPAC name of propyl 5-chlorosulfonyl-2-methylbenzoate (CID 65398255) is propyl 5-chlorosulfonyl-2-methylbenzoate.
What is the SMILES notation for propyl 5-chlorosulfonyl-2-methylbenzoate?
The canonical SMILES for propyl 5-chlorosulfonyl-2-methylbenzoate is CCCOC(=O)c1cc(S(=O)(=O)Cl)ccc1C.
What is the InChIKey of propyl 5-chlorosulfonyl-2-methylbenzoate?
The InChIKey is SLCBYFWCQDNYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO4S/c1-3-6-16-11(13)10-7-9(17(12,14)15)5-4-8(10)2/h4-5,7H,3,6H2,1-2H3.
What are the key properties of propyl 5-chlorosulfonyl-2-methylbenzoate?
propyl 5-chlorosulfonyl-2-methylbenzoate has a molecular weight of 276.74 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-chlorosulfonyl-2-methylbenzoate is sourced from PubChem (CID 65398255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).