cyclopentylmethyl 2,5-dichloro-3-chlorosulfonylbenzoate

C13H13Cl3O4S — CID 66324019

IUPACcyclopentylmethyl 2,5-dichloro-3-chlorosulfonylbenzoate
SMILESO=C(OCC1CCCC1)c1cc(Cl)cc(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C13H13Cl3O4S/c14-9-5-10(12(15)11(6-9)21(16,18)19)13(17)20-7-8-3-1-2-4-8/h5-6,8H,1-4,7H2
InChIKeyTXLVHNWYCLADAY-UHFFFAOYSA-N
MW371.67 g/mol
LogP4.27
Rot. Bonds4

About cyclopentylmethyl 2,5-dichloro-3-chlorosulfonylbenzoate

cyclopentylmethyl 2,5-dichloro-3-chlorosulfonylbenzoate (PubChem CID 66324019) has the molecular formula C13H13Cl3O4S and a molecular weight of 371.67 g/mol. Its IUPAC name is cyclopentylmethyl 2,5-dichloro-3-chlorosulfonylbenzoate.

Molecular Properties

Compound Namecyclopentylmethyl 2,5-dichloro-3-chlorosulfonylbenzoate
PubChem CID66324019
Molecular FormulaC13H13Cl3O4S
Molecular Weight371.67 g/mol
Exact Mass369.96
IUPAC Namecyclopentylmethyl 2,5-dichloro-3-chlorosulfonylbenzoate
SMILESO=C(OCC1CCCC1)c1cc(Cl)cc(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C13H13Cl3O4S/c14-9-5-10(12(15)11(6-9)21(16,18)19)13(17)20-7-8-3-1-2-4-8/h5-6,8H,1-4,7H2
InChIKeyTXLVHNWYCLADAY-UHFFFAOYSA-N
XLogP4.27
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.67
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2,5-dichloro-3-chlorosulfonylbenzoate
CID 43436811
cyclopentylmethyl 3-chlorosulfonyl-2,5-difluorobenzoate
CID 66322090
2-cyclobutylethyl 5-bromo-2-chloro-3-chlorosulfonylbenzoate
CID 106206994
2,5-dichloro-3-(cyclohexylcarbamoyl)benzenesulfonyl chloride
CID 65367156
methyl 2,5-dichloro-3-chlorosulfonylbenzoate
CID 43436756
2-propoxyethyl 2,5-dichloro-3-chlorosulfonylbenzoate
CID 65373182
cyclopropylmethyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate
CID 65397135
cyclohexylmethyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate
CID 65374723
cyclohexylmethyl 2-amino-4-chlorobenzoate
CID 63450317
cyclopropylmethyl 4-chloro-3-chlorosulfonyl-5-nitrobenzoate
CID 65396942
cyclopentylmethyl 2-chloro-5-sulfanylbenzoate
CID 107018905
2-cyclobutylethyl 5-chloro-2-methyl-3-sulfamoylbenzoate
CID 106207164

Frequently Asked Questions

What is the IUPAC name of cyclopentylmethyl 2,5-dichloro-3-chlorosulfonylbenzoate?
The IUPAC name of cyclopentylmethyl 2,5-dichloro-3-chlorosulfonylbenzoate (CID 66324019) is cyclopentylmethyl 2,5-dichloro-3-chlorosulfonylbenzoate.
What is the SMILES notation for cyclopentylmethyl 2,5-dichloro-3-chlorosulfonylbenzoate?
The canonical SMILES for cyclopentylmethyl 2,5-dichloro-3-chlorosulfonylbenzoate is O=C(OCC1CCCC1)c1cc(Cl)cc(S(=O)(=O)Cl)c1Cl.
What is the InChIKey of cyclopentylmethyl 2,5-dichloro-3-chlorosulfonylbenzoate?
The InChIKey is TXLVHNWYCLADAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl3O4S/c14-9-5-10(12(15)11(6-9)21(16,18)19)13(17)20-7-8-3-1-2-4-8/h5-6,8H,1-4,7H2.
What are the key properties of cyclopentylmethyl 2,5-dichloro-3-chlorosulfonylbenzoate?
cyclopentylmethyl 2,5-dichloro-3-chlorosulfonylbenzoate has a molecular weight of 371.67 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentylmethyl 2,5-dichloro-3-chlorosulfonylbenzoate is sourced from PubChem (CID 66324019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).