[4-[2-(4-ethoxycarbonylthiomorpholin-1-ium-1-yl)-3-oxo-3-(4-propan-2-ylphenyl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-difluoromethanesulfonate

C30H43F2NO6S2 — CID 162572749

IUPAC[4-[2-(4-ethoxycarbonylthiomorpholin-1-ium-1-yl)-3-oxo-3-(4-propan-2-ylphenyl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-difluoromethanesulfonate
SMILESCCOC(=O)N1CC[S+](C(CC2CC(C(F)(F)S(=O)(=O)[O-])CC3CCCCC32)C(=O)c2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C30H43F2NO6S2/c1-4-39-29(35)33-13-15-40(16-14-33)27(28(34)22-11-9-21(10-12-22)20(2)3)19-24-18-25(30(31,32)41(36,37)38)17-23-7-5-6-8-26(23)24/h9-12,20,23-27H,4-8,13-19H2,1-3H3
InChIKeyMFXPJHCOKSIYLY-UHFFFAOYSA-N
MW615.81 g/mol
LogP5.81
Rot. Bonds9

About [4-[2-(4-ethoxycarbonylthiomorpholin-1-ium-1-yl)-3-oxo-3-(4-propan-2-ylphenyl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-difluoromethanesulfonate

[4-[2-(4-ethoxycarbonylthiomorpholin-1-ium-1-yl)-3-oxo-3-(4-propan-2-ylphenyl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-difluoromethanesulfonate (PubChem CID 162572749) has the molecular formula C30H43F2NO6S2 and a molecular weight of 615.81 g/mol. Its IUPAC name is [4-[2-(4-ethoxycarbonylthiomorpholin-1-ium-1-yl)-3-oxo-3-(4-propan-2-ylphenyl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-difluoromethanesulfonate.

Molecular Properties

Compound Name[4-[2-(4-ethoxycarbonylthiomorpholin-1-ium-1-yl)-3-oxo-3-(4-propan-2-ylphenyl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-difluoromethanesulfonate
PubChem CID162572749
Molecular FormulaC30H43F2NO6S2
Molecular Weight615.81 g/mol
Exact Mass615.25
IUPAC Name[4-[2-(4-ethoxycarbonylthiomorpholin-1-ium-1-yl)-3-oxo-3-(4-propan-2-ylphenyl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-difluoromethanesulfonate
SMILESCCOC(=O)N1CC[S+](C(CC2CC(C(F)(F)S(=O)(=O)[O-])CC3CCCCC32)C(=O)c2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C30H43F2NO6S2/c1-4-39-29(35)33-13-15-40(16-14-33)27(28(34)22-11-9-21(10-12-22)20(2)3)19-24-18-25(30(31,32)41(36,37)38)17-23-7-5-6-8-26(23)24/h9-12,20,23-27H,4-8,13-19H2,1-3H3
InChIKeyMFXPJHCOKSIYLY-UHFFFAOYSA-N
XLogP5.81
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.81
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-ethoxycarbonylthiomorpholin-1-ium-1-yl)-3-oxo-3-(4-propan-2-ylphenyl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-difluoromethanesulfonate?
The IUPAC name of [4-[2-(4-ethoxycarbonylthiomorpholin-1-ium-1-yl)-3-oxo-3-(4-propan-2-ylphenyl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-difluoromethanesulfonate (CID 162572749) is [4-[2-(4-ethoxycarbonylthiomorpholin-1-ium-1-yl)-3-oxo-3-(4-propan-2-ylphenyl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-difluoromethanesulfonate.
What is the SMILES notation for [4-[2-(4-ethoxycarbonylthiomorpholin-1-ium-1-yl)-3-oxo-3-(4-propan-2-ylphenyl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-difluoromethanesulfonate?
The canonical SMILES for [4-[2-(4-ethoxycarbonylthiomorpholin-1-ium-1-yl)-3-oxo-3-(4-propan-2-ylphenyl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-difluoromethanesulfonate is CCOC(=O)N1CC[S+](C(CC2CC(C(F)(F)S(=O)(=O)[O-])CC3CCCCC32)C(=O)c2ccc(C(C)C)cc2)CC1.
What is the InChIKey of [4-[2-(4-ethoxycarbonylthiomorpholin-1-ium-1-yl)-3-oxo-3-(4-propan-2-ylphenyl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-difluoromethanesulfonate?
The InChIKey is MFXPJHCOKSIYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43F2NO6S2/c1-4-39-29(35)33-13-15-40(16-14-33)27(28(34)22-11-9-21(10-12-22)20(2)3)19-24-18-25(30(31,32)41(36,37)38)17-23-7-5-6-8-26(23)24/h9-12,20,23-27H,4-8,13-19H2,1-3H3.
What are the key properties of [4-[2-(4-ethoxycarbonylthiomorpholin-1-ium-1-yl)-3-oxo-3-(4-propan-2-ylphenyl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-difluoromethanesulfonate?
[4-[2-(4-ethoxycarbonylthiomorpholin-1-ium-1-yl)-3-oxo-3-(4-propan-2-ylphenyl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-difluoromethanesulfonate has a molecular weight of 615.81 g/mol, XLogP of 5.81, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-ethoxycarbonylthiomorpholin-1-ium-1-yl)-3-oxo-3-(4-propan-2-ylphenyl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-difluoromethanesulfonate is sourced from PubChem (CID 162572749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).