1-ethoxypropan-2-yl 5-chlorosulfonyl-2-ethylbenzoate

C14H19ClO5S — CID 103491157

IUPAC1-ethoxypropan-2-yl 5-chlorosulfonyl-2-ethylbenzoate
SMILESCCOCC(C)OC(=O)c1cc(S(=O)(=O)Cl)ccc1CC
InChIInChI=1S/C14H19ClO5S/c1-4-11-6-7-12(21(15,17)18)8-13(11)14(16)20-10(3)9-19-5-2/h6-8,10H,4-5,9H2,1-3H3
InChIKeyUCTTVWKDARQQON-UHFFFAOYSA-N
MW334.82 g/mol
LogP2.76
Rot. Bonds7

About 1-ethoxypropan-2-yl 5-chlorosulfonyl-2-ethylbenzoate

1-ethoxypropan-2-yl 5-chlorosulfonyl-2-ethylbenzoate (PubChem CID 103491157) has the molecular formula C14H19ClO5S and a molecular weight of 334.82 g/mol. Its IUPAC name is 1-ethoxypropan-2-yl 5-chlorosulfonyl-2-ethylbenzoate.

Molecular Properties

Compound Name1-ethoxypropan-2-yl 5-chlorosulfonyl-2-ethylbenzoate
PubChem CID103491157
Molecular FormulaC14H19ClO5S
Molecular Weight334.82 g/mol
Exact Mass334.06
IUPAC Name1-ethoxypropan-2-yl 5-chlorosulfonyl-2-ethylbenzoate
SMILESCCOCC(C)OC(=O)c1cc(S(=O)(=O)Cl)ccc1CC
InChIInChI=1S/C14H19ClO5S/c1-4-11-6-7-12(21(15,17)18)8-13(11)14(16)20-10(3)9-19-5-2/h6-8,10H,4-5,9H2,1-3H3
InChIKeyUCTTVWKDARQQON-UHFFFAOYSA-N
XLogP2.76
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.82
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethoxypropan-2-yl 5-chlorosulfonyl-2-fluorobenzoate
CID 103491122
1-ethoxypropan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
CID 103491115
1-ethoxypropan-2-yl 2-chloro-5-sulfamoylbenzoate
CID 103491260
1-ethoxypropan-2-yl 4-chlorosulfonyl-1H-pyrrole-2-carboxylate
CID 103491161
1-ethoxypropan-2-yl 5-chlorosulfonyl-2-fluoro-4-methylbenzoate
CID 103491146
5-chlorosulfonyl-2-ethylbenzoic acid
CID 55280877
1-ethoxypropan-2-yl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate
CID 103491127
1-ethoxypropan-2-yl 2,4-diaminobenzoate
CID 103489471
4-methylpentan-2-yl 2-bromo-5-chlorosulfonylbenzoate
CID 65398683
1-ethoxypropan-2-yl 2-sulfanylbenzoate
CID 107019199
1-ethoxypropan-2-yl 3-bromo-2-methyl-5-sulfamoylbenzoate
CID 103491243
oxetan-3-yl 5-chlorosulfonyl-2-ethylbenzoate
CID 102608614

Frequently Asked Questions

What is the IUPAC name of 1-ethoxypropan-2-yl 5-chlorosulfonyl-2-ethylbenzoate?
The IUPAC name of 1-ethoxypropan-2-yl 5-chlorosulfonyl-2-ethylbenzoate (CID 103491157) is 1-ethoxypropan-2-yl 5-chlorosulfonyl-2-ethylbenzoate.
What is the SMILES notation for 1-ethoxypropan-2-yl 5-chlorosulfonyl-2-ethylbenzoate?
The canonical SMILES for 1-ethoxypropan-2-yl 5-chlorosulfonyl-2-ethylbenzoate is CCOCC(C)OC(=O)c1cc(S(=O)(=O)Cl)ccc1CC.
What is the InChIKey of 1-ethoxypropan-2-yl 5-chlorosulfonyl-2-ethylbenzoate?
The InChIKey is UCTTVWKDARQQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO5S/c1-4-11-6-7-12(21(15,17)18)8-13(11)14(16)20-10(3)9-19-5-2/h6-8,10H,4-5,9H2,1-3H3.
What are the key properties of 1-ethoxypropan-2-yl 5-chlorosulfonyl-2-ethylbenzoate?
1-ethoxypropan-2-yl 5-chlorosulfonyl-2-ethylbenzoate has a molecular weight of 334.82 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxypropan-2-yl 5-chlorosulfonyl-2-ethylbenzoate is sourced from PubChem (CID 103491157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).