butan-2-yl 3-chlorosulfonyl-4-fluorobenzoate

C11H12ClFO4S — CID 65397892

IUPACbutan-2-yl 3-chlorosulfonyl-4-fluorobenzoate
SMILESCCC(C)OC(=O)c1ccc(F)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C11H12ClFO4S/c1-3-7(2)17-11(14)8-4-5-9(13)10(6-8)18(12,15)16/h4-7H,3H2,1-2H3
InChIKeyDIUSETXFNDNSNX-UHFFFAOYSA-N
MW294.73 g/mol
LogP2.71
Rot. Bonds4

About butan-2-yl 3-chlorosulfonyl-4-fluorobenzoate

butan-2-yl 3-chlorosulfonyl-4-fluorobenzoate (PubChem CID 65397892) has the molecular formula C11H12ClFO4S and a molecular weight of 294.73 g/mol. Its IUPAC name is butan-2-yl 3-chlorosulfonyl-4-fluorobenzoate.

Molecular Properties

Compound Namebutan-2-yl 3-chlorosulfonyl-4-fluorobenzoate
PubChem CID65397892
Molecular FormulaC11H12ClFO4S
Molecular Weight294.73 g/mol
Exact Mass294.01
IUPAC Namebutan-2-yl 3-chlorosulfonyl-4-fluorobenzoate
SMILESCCC(C)OC(=O)c1ccc(F)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C11H12ClFO4S/c1-3-7(2)17-11(14)8-4-5-9(13)10(6-8)18(12,15)16/h4-7H,3H2,1-2H3
InChIKeyDIUSETXFNDNSNX-UHFFFAOYSA-N
XLogP2.71
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.73
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

butyl 3-chlorosulfonyl-4-fluorobenzoate
CID 65395773
chlorosulfonyl 3-chlorosulfonyl-4-fluorobenzoate
CID 90980810
4-methylpentan-2-yl 4-chloro-3-chlorosulfonylbenzoate
CID 65397533
butan-2-yl 4-fluoro-3-nitrobenzoate
CID 63841473
1-methoxypropan-2-yl 3-chlorosulfonyl-4-(methoxymethyl)benzoate
CID 65374161
pentan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate
CID 102988385
butan-2-yl 3-fluoro-4-methoxy-5-sulfamoylbenzoate
CID 65380012
pentan-2-yl 3,4-difluorobenzoate
CID 91716937
5-carbamoyl-2-fluorobenzenesulfonyl chloride
CID 65368033
1-methoxypropan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate
CID 65374159
butan-2-yl 9,10-dioxoanthracene-2-carboxylate
CID 59414704
cyclobutyl 3-chlorosulfonyl-4-fluorobenzoate
CID 65373953

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 3-chlorosulfonyl-4-fluorobenzoate?
The IUPAC name of butan-2-yl 3-chlorosulfonyl-4-fluorobenzoate (CID 65397892) is butan-2-yl 3-chlorosulfonyl-4-fluorobenzoate.
What is the SMILES notation for butan-2-yl 3-chlorosulfonyl-4-fluorobenzoate?
The canonical SMILES for butan-2-yl 3-chlorosulfonyl-4-fluorobenzoate is CCC(C)OC(=O)c1ccc(F)c(S(=O)(=O)Cl)c1.
What is the InChIKey of butan-2-yl 3-chlorosulfonyl-4-fluorobenzoate?
The InChIKey is DIUSETXFNDNSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO4S/c1-3-7(2)17-11(14)8-4-5-9(13)10(6-8)18(12,15)16/h4-7H,3H2,1-2H3.
What are the key properties of butan-2-yl 3-chlorosulfonyl-4-fluorobenzoate?
butan-2-yl 3-chlorosulfonyl-4-fluorobenzoate has a molecular weight of 294.73 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 3-chlorosulfonyl-4-fluorobenzoate is sourced from PubChem (CID 65397892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).