butan-2-yl 3-fluoro-4-methoxy-5-sulfamoylbenzoate

C12H16FNO5S — CID 65380012

IUPACbutan-2-yl 3-fluoro-4-methoxy-5-sulfamoylbenzoate
SMILESCCC(C)OC(=O)c1cc(F)c(OC)c(S(N)(=O)=O)c1
InChIInChI=1S/C12H16FNO5S/c1-4-7(2)19-12(15)8-5-9(13)11(18-3)10(6-8)20(14,16)17/h5-7H,4H2,1-3H3,(H2,14,16,17)
InChIKeyQZIZJGGIIGBSBC-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.44
Rot. Bonds5

About butan-2-yl 3-fluoro-4-methoxy-5-sulfamoylbenzoate

butan-2-yl 3-fluoro-4-methoxy-5-sulfamoylbenzoate (PubChem CID 65380012) has the molecular formula C12H16FNO5S and a molecular weight of 305.33 g/mol. Its IUPAC name is butan-2-yl 3-fluoro-4-methoxy-5-sulfamoylbenzoate.

Molecular Properties

Compound Namebutan-2-yl 3-fluoro-4-methoxy-5-sulfamoylbenzoate
PubChem CID65380012
Molecular FormulaC12H16FNO5S
Molecular Weight305.33 g/mol
Exact Mass305.07
IUPAC Namebutan-2-yl 3-fluoro-4-methoxy-5-sulfamoylbenzoate
SMILESCCC(C)OC(=O)c1cc(F)c(OC)c(S(N)(=O)=O)c1
InChIInChI=1S/C12H16FNO5S/c1-4-7(2)19-12(15)8-5-9(13)11(18-3)10(6-8)20(14,16)17/h5-7H,4H2,1-3H3,(H2,14,16,17)
InChIKeyQZIZJGGIIGBSBC-UHFFFAOYSA-N
XLogP1.44
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-butan-2-yl-3-fluoro-4-methoxy-N-methyl-5-sulfamoylbenzamide
CID 65388145
pentan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate
CID 102988385
tert-butyl 3-fluoro-4-methoxy-5-sulfamoylbenzoate
CID 65382033
2-ethoxyethyl 3-fluoro-4-methoxy-5-sulfamoylbenzoate
CID 65381654
pentan-2-yl 3-bromo-4-methoxy-5-sulfamoylbenzoate
CID 102988562
1-methoxypropan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate
CID 65374159
ethyl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate
CID 43381750
3-fluoro-4-methoxy-N-pentyl-5-sulfamoylbenzamide
CID 65373435
butan-2-yl 3-chlorosulfonyl-4-fluorobenzoate
CID 65397892
butan-2-yl 3-methyl-5-sulfamoylbenzoate
CID 65380816
butan-2-yl 2,3,6-trichloro-5-sulfamoylbenzoate
CID 65381824
N-(cyclopropylmethyl)-3-fluoro-4-methoxy-N-methyl-5-sulfamoylbenzamide
CID 65387046

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 3-fluoro-4-methoxy-5-sulfamoylbenzoate?
The IUPAC name of butan-2-yl 3-fluoro-4-methoxy-5-sulfamoylbenzoate (CID 65380012) is butan-2-yl 3-fluoro-4-methoxy-5-sulfamoylbenzoate.
What is the SMILES notation for butan-2-yl 3-fluoro-4-methoxy-5-sulfamoylbenzoate?
The canonical SMILES for butan-2-yl 3-fluoro-4-methoxy-5-sulfamoylbenzoate is CCC(C)OC(=O)c1cc(F)c(OC)c(S(N)(=O)=O)c1.
What is the InChIKey of butan-2-yl 3-fluoro-4-methoxy-5-sulfamoylbenzoate?
The InChIKey is QZIZJGGIIGBSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO5S/c1-4-7(2)19-12(15)8-5-9(13)11(18-3)10(6-8)20(14,16)17/h5-7H,4H2,1-3H3,(H2,14,16,17).
What are the key properties of butan-2-yl 3-fluoro-4-methoxy-5-sulfamoylbenzoate?
butan-2-yl 3-fluoro-4-methoxy-5-sulfamoylbenzoate has a molecular weight of 305.33 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 3-fluoro-4-methoxy-5-sulfamoylbenzoate is sourced from PubChem (CID 65380012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).