(3S,3aS,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

C16H22F3N3O6S — CID 155823837

IUPAC(3S,3aS,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESC=CCO[C@H]1CN(S(=O)(=O)c2cn(C)cn2)[C@@H]2CCCO[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O4S.C2HF3O2/c1-3-6-20-12-8-17(11-5-4-7-21-14(11)12)22(18,19)13-9-16(2)10-15-13;3-2(4,5)1(6)7/h3,9-12,14H,1,4-8H2,2H3;(H,6,7)/t11-,12+,14+;/m1./s1
InChIKeySVFAOCOKXBOORR-DEEYRVJHSA-N
MW441.43 g/mol
LogP1.18
Rot. Bonds5

About (3S,3aS,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

(3S,3aS,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155823837) has the molecular formula C16H22F3N3O6S and a molecular weight of 441.43 g/mol. Its IUPAC name is (3S,3aS,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S,3aS,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155823837
Molecular FormulaC16H22F3N3O6S
Molecular Weight441.43 g/mol
Exact Mass441.12
IUPAC Name(3S,3aS,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESC=CCO[C@H]1CN(S(=O)(=O)c2cn(C)cn2)[C@@H]2CCCO[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O4S.C2HF3O2/c1-3-6-20-12-8-17(11-5-4-7-21-14(11)12)22(18,19)13-9-16(2)10-15-13;3-2(4,5)1(6)7/h3,9-12,14H,1,4-8H2,2H3;(H,6,7)/t11-,12+,14+;/m1./s1
InChIKeySVFAOCOKXBOORR-DEEYRVJHSA-N
XLogP1.18
TPSA110.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S,3aS,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (CID 155823837) is (3S,3aS,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S,3aS,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S,3aS,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is C=CCO[C@H]1CN(S(=O)(=O)c2cn(C)cn2)[C@@H]2CCCO[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,3aS,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is SVFAOCOKXBOORR-DEEYRVJHSA-N. The full InChI is InChI=1S/C14H21N3O4S.C2HF3O2/c1-3-6-20-12-8-17(11-5-4-7-21-14(11)12)22(18,19)13-9-16(2)10-15-13;3-2(4,5)1(6)7/h3,9-12,14H,1,4-8H2,2H3;(H,6,7)/t11-,12+,14+;/m1./s1.
What are the key properties of (3S,3aS,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
(3S,3aS,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 441.43 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155823837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).