oxetan-3-yl 5-chlorosulfonyl-2-ethylbenzoate

C12H13ClO5S — CID 102608614

IUPACoxetan-3-yl 5-chlorosulfonyl-2-ethylbenzoate
SMILESCCc1ccc(S(=O)(=O)Cl)cc1C(=O)OC1COC1
InChIInChI=1S/C12H13ClO5S/c1-2-8-3-4-10(19(13,15)16)5-11(8)12(14)18-9-6-17-7-9/h3-5,9H,2,6-7H2,1H3
InChIKeyNBEDYCPYZRWMGS-UHFFFAOYSA-N
MW304.75 g/mol
LogP1.73
Rot. Bonds4

About oxetan-3-yl 5-chlorosulfonyl-2-ethylbenzoate

oxetan-3-yl 5-chlorosulfonyl-2-ethylbenzoate (PubChem CID 102608614) has the molecular formula C12H13ClO5S and a molecular weight of 304.75 g/mol. Its IUPAC name is oxetan-3-yl 5-chlorosulfonyl-2-ethylbenzoate.

Molecular Properties

Compound Nameoxetan-3-yl 5-chlorosulfonyl-2-ethylbenzoate
PubChem CID102608614
Molecular FormulaC12H13ClO5S
Molecular Weight304.75 g/mol
Exact Mass304.02
IUPAC Nameoxetan-3-yl 5-chlorosulfonyl-2-ethylbenzoate
SMILESCCc1ccc(S(=O)(=O)Cl)cc1C(=O)OC1COC1
InChIInChI=1S/C12H13ClO5S/c1-2-8-3-4-10(19(13,15)16)5-11(8)12(14)18-9-6-17-7-9/h3-5,9H,2,6-7H2,1H3
InChIKeyNBEDYCPYZRWMGS-UHFFFAOYSA-N
XLogP1.73
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-chlorosulfonyl-2-ethylbenzoic acid
CID 55280877
oxan-4-yl 2-chloro-5-chlorosulfonylbenzoate
CID 65374517
1-ethoxypropan-2-yl 5-chlorosulfonyl-2-ethylbenzoate
CID 103491157
oxolan-3-yl 5-chlorosulfonyl-2-fluoro-3-methylbenzoate
CID 81479311
oxetan-3-yl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate
CID 102608571
oxetan-3-yl 5-amino-2-methylbenzoate
CID 115669808
oxetan-3-yl 4-chlorosulfonyl-5-methylthiophene-2-carboxylate
CID 102608574
oxetan-3-yl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate
CID 102608546
oxetan-3-yl 4-chlorosulfonyl-1-cyclopentylpyrrole-2-carboxylate
CID 102608562
oxetan-3-yl 4-amino-2-hydroxybenzoate
CID 102606824
cyclopentyl 3-chlorosulfonyl-4-ethylbenzoate
CID 65397532
cyclopentyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 65396566

Frequently Asked Questions

What is the IUPAC name of oxetan-3-yl 5-chlorosulfonyl-2-ethylbenzoate?
The IUPAC name of oxetan-3-yl 5-chlorosulfonyl-2-ethylbenzoate (CID 102608614) is oxetan-3-yl 5-chlorosulfonyl-2-ethylbenzoate.
What is the SMILES notation for oxetan-3-yl 5-chlorosulfonyl-2-ethylbenzoate?
The canonical SMILES for oxetan-3-yl 5-chlorosulfonyl-2-ethylbenzoate is CCc1ccc(S(=O)(=O)Cl)cc1C(=O)OC1COC1.
What is the InChIKey of oxetan-3-yl 5-chlorosulfonyl-2-ethylbenzoate?
The InChIKey is NBEDYCPYZRWMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO5S/c1-2-8-3-4-10(19(13,15)16)5-11(8)12(14)18-9-6-17-7-9/h3-5,9H,2,6-7H2,1H3.
What are the key properties of oxetan-3-yl 5-chlorosulfonyl-2-ethylbenzoate?
oxetan-3-yl 5-chlorosulfonyl-2-ethylbenzoate has a molecular weight of 304.75 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxetan-3-yl 5-chlorosulfonyl-2-ethylbenzoate is sourced from PubChem (CID 102608614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).