butan-2-yl 2,3,6-trichloro-5-chlorosulfonylbenzoate

C11H10Cl4O4S — CID 65397701

IUPACbutan-2-yl 2,3,6-trichloro-5-chlorosulfonylbenzoate
SMILESCCC(C)OC(=O)c1c(Cl)c(Cl)cc(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C11H10Cl4O4S/c1-3-5(2)19-11(16)8-9(13)6(12)4-7(10(8)14)20(15,17)18/h4-5H,3H2,1-2H3
InChIKeyIUTHCIVQIUTNEJ-UHFFFAOYSA-N
MW380.08 g/mol
LogP4.53
Rot. Bonds4

About butan-2-yl 2,3,6-trichloro-5-chlorosulfonylbenzoate

butan-2-yl 2,3,6-trichloro-5-chlorosulfonylbenzoate (PubChem CID 65397701) has the molecular formula C11H10Cl4O4S and a molecular weight of 380.08 g/mol. Its IUPAC name is butan-2-yl 2,3,6-trichloro-5-chlorosulfonylbenzoate.

Molecular Properties

Compound Namebutan-2-yl 2,3,6-trichloro-5-chlorosulfonylbenzoate
PubChem CID65397701
Molecular FormulaC11H10Cl4O4S
Molecular Weight380.08 g/mol
Exact Mass377.91
IUPAC Namebutan-2-yl 2,3,6-trichloro-5-chlorosulfonylbenzoate
SMILESCCC(C)OC(=O)c1c(Cl)c(Cl)cc(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C11H10Cl4O4S/c1-3-5(2)19-11(16)8-9(13)6(12)4-7(10(8)14)20(15,17)18/h4-5H,3H2,1-2H3
InChIKeyIUTHCIVQIUTNEJ-UHFFFAOYSA-N
XLogP4.53
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.08
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

butan-2-yl 2,3,6-trichloro-5-sulfamoylbenzoate
CID 65381824
2,4,5-trichloro-3-[ethyl(propan-2-yl)carbamoyl]benzenesulfonyl chloride
CID 65372415
2,4,5-trichloro-3-(2-methoxypropylcarbamoyl)benzenesulfonyl chloride
CID 102701105
butan-2-yl 3-chlorosulfonyl-4-fluorobenzoate
CID 65397892
2,4,5-trichloro-3-(2-ethoxyethylcarbamoyl)benzenesulfonyl chloride
CID 65370372
2-propan-2-yloxyethyl 3,4-dichloro-5-chlorosulfonylbenzoate
CID 65374490
4-methylpentan-2-yl 2,6-dichloro-3-sulfamoylbenzoate
CID 65379835
4-methylpentan-2-yl 4-chloro-3-chlorosulfonylbenzoate
CID 65397533
2,3-dichloro-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 65372770
2,4-dichloro-3-(3-methylpentan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65370240
2,3,6-trichloro-N-pentan-3-yl-5-sulfamoylbenzamide
CID 65374079
butan-2-yl 2-chloro-5-nitrobenzoate
CID 63841314

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2,3,6-trichloro-5-chlorosulfonylbenzoate?
The IUPAC name of butan-2-yl 2,3,6-trichloro-5-chlorosulfonylbenzoate (CID 65397701) is butan-2-yl 2,3,6-trichloro-5-chlorosulfonylbenzoate.
What is the SMILES notation for butan-2-yl 2,3,6-trichloro-5-chlorosulfonylbenzoate?
The canonical SMILES for butan-2-yl 2,3,6-trichloro-5-chlorosulfonylbenzoate is CCC(C)OC(=O)c1c(Cl)c(Cl)cc(S(=O)(=O)Cl)c1Cl.
What is the InChIKey of butan-2-yl 2,3,6-trichloro-5-chlorosulfonylbenzoate?
The InChIKey is IUTHCIVQIUTNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl4O4S/c1-3-5(2)19-11(16)8-9(13)6(12)4-7(10(8)14)20(15,17)18/h4-5H,3H2,1-2H3.
What are the key properties of butan-2-yl 2,3,6-trichloro-5-chlorosulfonylbenzoate?
butan-2-yl 2,3,6-trichloro-5-chlorosulfonylbenzoate has a molecular weight of 380.08 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2,3,6-trichloro-5-chlorosulfonylbenzoate is sourced from PubChem (CID 65397701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).