propan-2-yl 3-chlorosulfonyl-4-(trifluoromethoxy)thiophene-2-carboxylate

C9H8ClF3O5S2 — CID 18434602

IUPACpropan-2-yl 3-chlorosulfonyl-4-(trifluoromethoxy)thiophene-2-carboxylate
SMILESCC(C)OC(=O)c1scc(OC(F)(F)F)c1S(=O)(=O)Cl
InChIInChI=1S/C9H8ClF3O5S2/c1-4(2)17-8(14)6-7(20(10,15)16)5(3-19-6)18-9(11,12)13/h3-4H,1-2H3
InChIKeyWXQRJBMMPMZJDO-UHFFFAOYSA-N
MW352.74 g/mol
LogP3.14
Rot. Bonds4

About propan-2-yl 3-chlorosulfonyl-4-(trifluoromethoxy)thiophene-2-carboxylate

propan-2-yl 3-chlorosulfonyl-4-(trifluoromethoxy)thiophene-2-carboxylate (PubChem CID 18434602) has the molecular formula C9H8ClF3O5S2 and a molecular weight of 352.74 g/mol. Its IUPAC name is propan-2-yl 3-chlorosulfonyl-4-(trifluoromethoxy)thiophene-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-chlorosulfonyl-4-(trifluoromethoxy)thiophene-2-carboxylate
PubChem CID18434602
Molecular FormulaC9H8ClF3O5S2
Molecular Weight352.74 g/mol
Exact Mass351.95
IUPAC Namepropan-2-yl 3-chlorosulfonyl-4-(trifluoromethoxy)thiophene-2-carboxylate
SMILESCC(C)OC(=O)c1scc(OC(F)(F)F)c1S(=O)(=O)Cl
InChIInChI=1S/C9H8ClF3O5S2/c1-4(2)17-8(14)6-7(20(10,15)16)5(3-19-6)18-9(11,12)13/h3-4H,1-2H3
InChIKeyWXQRJBMMPMZJDO-UHFFFAOYSA-N
XLogP3.14
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.74
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

propyl 3-chlorosulfonyl-4-(trifluoromethoxy)thiophene-2-carboxylate
CID 18434638
methyl 3-chlorosulfonyl-4-methoxythiophene-2-carboxylate
CID 18434811
propan-2-yl 3-(trifluoromethoxy)benzoate;sulfuryl dichloride
CID 174349656
ethyl 3-chlorosulfonyl-4-ethylthiophene-2-carboxylate
CID 18434703
propan-2-yl 2-chloro-4-(trifluoromethoxy)benzoate
CID 133054468
4-methyl-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-sulfonyl chloride
CID 131318676
propan-2-yl 2-methylidenethieno[3,4-d][1,3]dioxole-4-carboxylate
CID 156770249
propan-2-yl 2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]acetate
CID 3689825
2-hydroxy-3-(trifluoromethoxy)benzenesulfonyl chloride
CID 122199046
6-iodo-2-methyl-4-(trifluoromethoxy)pyridine-3-sulfonyl chloride
CID 131280044
4-methoxy-2-methyl-5-(trifluoromethoxy)pyridine-3-sulfonyl chloride
CID 131319653
propan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
CID 81454558

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-chlorosulfonyl-4-(trifluoromethoxy)thiophene-2-carboxylate?
The IUPAC name of propan-2-yl 3-chlorosulfonyl-4-(trifluoromethoxy)thiophene-2-carboxylate (CID 18434602) is propan-2-yl 3-chlorosulfonyl-4-(trifluoromethoxy)thiophene-2-carboxylate.
What is the SMILES notation for propan-2-yl 3-chlorosulfonyl-4-(trifluoromethoxy)thiophene-2-carboxylate?
The canonical SMILES for propan-2-yl 3-chlorosulfonyl-4-(trifluoromethoxy)thiophene-2-carboxylate is CC(C)OC(=O)c1scc(OC(F)(F)F)c1S(=O)(=O)Cl.
What is the InChIKey of propan-2-yl 3-chlorosulfonyl-4-(trifluoromethoxy)thiophene-2-carboxylate?
The InChIKey is WXQRJBMMPMZJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3O5S2/c1-4(2)17-8(14)6-7(20(10,15)16)5(3-19-6)18-9(11,12)13/h3-4H,1-2H3.
What are the key properties of propan-2-yl 3-chlorosulfonyl-4-(trifluoromethoxy)thiophene-2-carboxylate?
propan-2-yl 3-chlorosulfonyl-4-(trifluoromethoxy)thiophene-2-carboxylate has a molecular weight of 352.74 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-chlorosulfonyl-4-(trifluoromethoxy)thiophene-2-carboxylate is sourced from PubChem (CID 18434602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).