3-methylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate

C12H13Cl2FO4S — CID 65396391

IUPAC3-methylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
SMILESCC(C)CCOC(=O)c1cc(S(=O)(=O)Cl)c(Cl)cc1F
InChIInChI=1S/C12H13Cl2FO4S/c1-7(2)3-4-19-12(16)8-5-11(20(14,17)18)9(13)6-10(8)15/h5-7H,3-4H2,1-2H3
InChIKeyVRYTVWVXYVWGSQ-UHFFFAOYSA-N
MW343.20 g/mol
LogP3.61
Rot. Bonds5

About 3-methylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate

3-methylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate (PubChem CID 65396391) has the molecular formula C12H13Cl2FO4S and a molecular weight of 343.20 g/mol. Its IUPAC name is 3-methylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate.

Molecular Properties

Compound Name3-methylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
PubChem CID65396391
Molecular FormulaC12H13Cl2FO4S
Molecular Weight343.20 g/mol
Exact Mass341.99
IUPAC Name3-methylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
SMILESCC(C)CCOC(=O)c1cc(S(=O)(=O)Cl)c(Cl)cc1F
InChIInChI=1S/C12H13Cl2FO4S/c1-7(2)3-4-19-12(16)8-5-11(20(14,17)18)9(13)6-10(8)15/h5-7H,3-4H2,1-2H3
InChIKeyVRYTVWVXYVWGSQ-UHFFFAOYSA-N
XLogP3.61
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.20
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylpropyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 65398119
3,3-dimethylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 66225109
3-methylbutyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate
CID 65373326
tert-butyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 65397316
2-methylpropyl 5-chlorosulfonyl-2,4-difluorobenzoate
CID 65397926
hexyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate
CID 65374897
pentyl 4-chloro-2-fluoro-5-sulfamoylbenzoate
CID 65379672
4-methylpentyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate
CID 65373345
2-cyclopropylethyl 5-chlorosulfonyl-2-fluoro-4-methylbenzoate
CID 106206911
4-methylpentyl 5-bromo-3-chlorosulfonyl-2-fluorobenzoate
CID 65376051
2-chloro-5-(dimethylcarbamoyl)-4-fluorobenzenesulfonyl chloride
CID 65372566
cyclobutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 65373948

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate?
The IUPAC name of 3-methylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate (CID 65396391) is 3-methylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate.
What is the SMILES notation for 3-methylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate?
The canonical SMILES for 3-methylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate is CC(C)CCOC(=O)c1cc(S(=O)(=O)Cl)c(Cl)cc1F.
What is the InChIKey of 3-methylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate?
The InChIKey is VRYTVWVXYVWGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2FO4S/c1-7(2)3-4-19-12(16)8-5-11(20(14,17)18)9(13)6-10(8)15/h5-7H,3-4H2,1-2H3.
What are the key properties of 3-methylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate?
3-methylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate has a molecular weight of 343.20 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate is sourced from PubChem (CID 65396391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).