propyl 5-chlorosulfonyl-2-ethoxybenzoate

C12H15ClO5S — CID 65395767

IUPACpropyl 5-chlorosulfonyl-2-ethoxybenzoate
SMILESCCCOC(=O)c1cc(S(=O)(=O)Cl)ccc1OCC
InChIInChI=1S/C12H15ClO5S/c1-3-7-18-12(14)10-8-9(19(13,15)16)5-6-11(10)17-4-2/h5-6,8H,3-4,7H2,1-2H3
InChIKeyAFYJMJFKCQDRPB-UHFFFAOYSA-N
MW306.77 g/mol
LogP2.58
Rot. Bonds6

About propyl 5-chlorosulfonyl-2-ethoxybenzoate

propyl 5-chlorosulfonyl-2-ethoxybenzoate (PubChem CID 65395767) has the molecular formula C12H15ClO5S and a molecular weight of 306.77 g/mol. Its IUPAC name is propyl 5-chlorosulfonyl-2-ethoxybenzoate.

Molecular Properties

Compound Namepropyl 5-chlorosulfonyl-2-ethoxybenzoate
PubChem CID65395767
Molecular FormulaC12H15ClO5S
Molecular Weight306.77 g/mol
Exact Mass306.03
IUPAC Namepropyl 5-chlorosulfonyl-2-ethoxybenzoate
SMILESCCCOC(=O)c1cc(S(=O)(=O)Cl)ccc1OCC
InChIInChI=1S/C12H15ClO5S/c1-3-7-18-12(14)10-8-9(19(13,15)16)5-6-11(10)17-4-2/h5-6,8H,3-4,7H2,1-2H3
InChIKeyAFYJMJFKCQDRPB-UHFFFAOYSA-N
XLogP2.58
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyclopropylethyl 5-chlorosulfonyl-2-ethoxybenzoate
CID 106206893
propyl 5-chlorosulfonyl-2-methylbenzoate
CID 65398255
3-methoxypropyl 5-chlorosulfonyl-2-methoxybenzoate
CID 65397137
butyl 5-chlorosulfonyl-2-methylbenzoate
CID 65397685
3-methylbutyl 5-chlorosulfonyl-2-methoxybenzoate
CID 65396581
2-methoxyethyl 5-chlorosulfonyl-2-methylbenzoate
CID 65375266
cyclopropylmethyl 2-ethoxy-5-sulfamoylbenzoate
CID 65380431
ethyl 2-ethoxy-5-[2-methoxyethyl(methyl)sulfamoyl]benzoate
CID 69465529
methyl 5-methylsulfonyl-2-propoxybenzoate
CID 23503135
propyl 5-chlorosulfonyl-2,4-dimethoxybenzoate
CID 65398639
methyl 5-chlorosulfonyl-2-methoxybenzoate
CID 43436733
propyl 5-amino-2-(2-ethoxyanilino)benzoate
CID 100648721

Frequently Asked Questions

What is the IUPAC name of propyl 5-chlorosulfonyl-2-ethoxybenzoate?
The IUPAC name of propyl 5-chlorosulfonyl-2-ethoxybenzoate (CID 65395767) is propyl 5-chlorosulfonyl-2-ethoxybenzoate.
What is the SMILES notation for propyl 5-chlorosulfonyl-2-ethoxybenzoate?
The canonical SMILES for propyl 5-chlorosulfonyl-2-ethoxybenzoate is CCCOC(=O)c1cc(S(=O)(=O)Cl)ccc1OCC.
What is the InChIKey of propyl 5-chlorosulfonyl-2-ethoxybenzoate?
The InChIKey is AFYJMJFKCQDRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO5S/c1-3-7-18-12(14)10-8-9(19(13,15)16)5-6-11(10)17-4-2/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of propyl 5-chlorosulfonyl-2-ethoxybenzoate?
propyl 5-chlorosulfonyl-2-ethoxybenzoate has a molecular weight of 306.77 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-chlorosulfonyl-2-ethoxybenzoate is sourced from PubChem (CID 65395767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).