methyl 3-fluorosulfonyl-4-propan-2-yloxybenzoate

C11H13FO5S — CID 165461434

IUPACmethyl 3-fluorosulfonyl-4-propan-2-yloxybenzoate
SMILESCOC(=O)c1ccc(OC(C)C)c(S(=O)(=O)F)c1
InChIInChI=1S/C11H13FO5S/c1-7(2)17-9-5-4-8(11(13)16-3)6-10(9)18(12,14)15/h4-7H,1-3H3
InChIKeyVSWJUSWMUWOYOE-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.92
Rot. Bonds4

About methyl 3-fluorosulfonyl-4-propan-2-yloxybenzoate

methyl 3-fluorosulfonyl-4-propan-2-yloxybenzoate (PubChem CID 165461434) has the molecular formula C11H13FO5S and a molecular weight of 276.29 g/mol. Its IUPAC name is methyl 3-fluorosulfonyl-4-propan-2-yloxybenzoate.

Molecular Properties

Compound Namemethyl 3-fluorosulfonyl-4-propan-2-yloxybenzoate
PubChem CID165461434
Molecular FormulaC11H13FO5S
Molecular Weight276.29 g/mol
Exact Mass276.05
IUPAC Namemethyl 3-fluorosulfonyl-4-propan-2-yloxybenzoate
SMILESCOC(=O)c1ccc(OC(C)C)c(S(=O)(=O)F)c1
InChIInChI=1S/C11H13FO5S/c1-7(2)17-9-5-4-8(11(13)16-3)6-10(9)18(12,14)15/h4-7H,1-3H3
InChIKeyVSWJUSWMUWOYOE-UHFFFAOYSA-N
XLogP1.92
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-methyl-4-propan-2-yloxybenzoate
CID 58439062
methyl 4-methyl-3-propan-2-yloxybenzoate
CID 23157412
methyl 3-(aminomethyl)-4-propan-2-yloxybenzoate;hydrochloride
CID 170919107
3-chlorosulfonyl-4-propan-2-yloxybenzoic acid
CID 43145265
N,N-dimethyl-4-propan-2-yloxy-3-sulfamoylbenzamide
CID 65374064
methyl 3-[[1-(methylsulfonylmethyl)cyclopropyl]methylamino]-4-propan-2-yloxybenzoate
CID 75397053
sodium;3-formyl-4-propan-2-yloxybenzoic acid;methyl 3-formyl-4-propan-2-yloxybenzoate;hydroxide
CID 159706911
methyl 3-bromo-4-propan-2-yloxybenzoate;methyl 3-cyano-4-propan-2-yloxybenzoate
CID 159350911
N,N-diethyl-4-propan-2-yloxy-3-sulfamoylbenzamide
CID 65376123
methyl 4-propan-2-yloxy-3-(1H-pyrazol-4-ylsulfonylamino)benzoate
CID 51098554
dimethyl 4-(difluoromethoxy)benzene-1,3-dicarboxylate
CID 173255270
methyl 3-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-4-propan-2-yloxybenzoate
CID 75449805

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluorosulfonyl-4-propan-2-yloxybenzoate?
The IUPAC name of methyl 3-fluorosulfonyl-4-propan-2-yloxybenzoate (CID 165461434) is methyl 3-fluorosulfonyl-4-propan-2-yloxybenzoate.
What is the SMILES notation for methyl 3-fluorosulfonyl-4-propan-2-yloxybenzoate?
The canonical SMILES for methyl 3-fluorosulfonyl-4-propan-2-yloxybenzoate is COC(=O)c1ccc(OC(C)C)c(S(=O)(=O)F)c1.
What is the InChIKey of methyl 3-fluorosulfonyl-4-propan-2-yloxybenzoate?
The InChIKey is VSWJUSWMUWOYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO5S/c1-7(2)17-9-5-4-8(11(13)16-3)6-10(9)18(12,14)15/h4-7H,1-3H3.
What are the key properties of methyl 3-fluorosulfonyl-4-propan-2-yloxybenzoate?
methyl 3-fluorosulfonyl-4-propan-2-yloxybenzoate has a molecular weight of 276.29 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluorosulfonyl-4-propan-2-yloxybenzoate is sourced from PubChem (CID 165461434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).