hexyl 2,4-dichloro-5-chlorosulfonylbenzoate

C13H15Cl3O4S — CID 65375280

IUPAChexyl 2,4-dichloro-5-chlorosulfonylbenzoate
SMILESCCCCCCOC(=O)c1cc(S(=O)(=O)Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H15Cl3O4S/c1-2-3-4-5-6-20-13(17)9-7-12(21(16,18)19)11(15)8-10(9)14/h7-8H,2-6H2,1H3
InChIKeyCYMOJAYIXCTPLQ-UHFFFAOYSA-N
MW373.69 g/mol
LogP4.66
Rot. Bonds7

About hexyl 2,4-dichloro-5-chlorosulfonylbenzoate

hexyl 2,4-dichloro-5-chlorosulfonylbenzoate (PubChem CID 65375280) has the molecular formula C13H15Cl3O4S and a molecular weight of 373.69 g/mol. Its IUPAC name is hexyl 2,4-dichloro-5-chlorosulfonylbenzoate.

Molecular Properties

Compound Namehexyl 2,4-dichloro-5-chlorosulfonylbenzoate
PubChem CID65375280
Molecular FormulaC13H15Cl3O4S
Molecular Weight373.69 g/mol
Exact Mass371.98
IUPAC Namehexyl 2,4-dichloro-5-chlorosulfonylbenzoate
SMILESCCCCCCOC(=O)c1cc(S(=O)(=O)Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H15Cl3O4S/c1-2-3-4-5-6-20-13(17)9-7-12(21(16,18)19)11(15)8-10(9)14/h7-8H,2-6H2,1H3
InChIKeyCYMOJAYIXCTPLQ-UHFFFAOYSA-N
XLogP4.66
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.69
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

hexyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate
CID 65374897
decyl 2,4-dichloro-5-(ethylsulfamoyl)benzoate
CID 59912480
2-propoxyethyl 2,4-dichloro-5-chlorosulfonylbenzoate
CID 65375892
heptyl 2-chlorosulfonylbenzoate
CID 87744508
hexadecyl 2,5-dichlorobenzoate
CID 100931505
pentyl 4-chloro-2-fluoro-5-sulfamoylbenzoate
CID 65379672
heptyl 2,5-dichloropyridine-4-carboxylate
CID 114929183
3-methoxypropyl 2,4-dichloro-5-sulfamoylbenzoate
CID 65381030
octyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate
CID 65375670
pentyl 2-chloro-5-sulfanylbenzoate
CID 107018636
hexyl 5-bromo-4-chlorosulfonylfuran-2-carboxylate
CID 65373543
propyl 4-bromo-2-chloro-5-sulfamoylbenzoate
CID 65380802

Frequently Asked Questions

What is the IUPAC name of hexyl 2,4-dichloro-5-chlorosulfonylbenzoate?
The IUPAC name of hexyl 2,4-dichloro-5-chlorosulfonylbenzoate (CID 65375280) is hexyl 2,4-dichloro-5-chlorosulfonylbenzoate.
What is the SMILES notation for hexyl 2,4-dichloro-5-chlorosulfonylbenzoate?
The canonical SMILES for hexyl 2,4-dichloro-5-chlorosulfonylbenzoate is CCCCCCOC(=O)c1cc(S(=O)(=O)Cl)c(Cl)cc1Cl.
What is the InChIKey of hexyl 2,4-dichloro-5-chlorosulfonylbenzoate?
The InChIKey is CYMOJAYIXCTPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl3O4S/c1-2-3-4-5-6-20-13(17)9-7-12(21(16,18)19)11(15)8-10(9)14/h7-8H,2-6H2,1H3.
What are the key properties of hexyl 2,4-dichloro-5-chlorosulfonylbenzoate?
hexyl 2,4-dichloro-5-chlorosulfonylbenzoate has a molecular weight of 373.69 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2,4-dichloro-5-chlorosulfonylbenzoate is sourced from PubChem (CID 65375280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).