1,1-difluoro-2-[[2-[4-[2-[4-(2-methylpropyl)phenyl]-1-(1,4-oxathian-4-ium-4-yl)-2-oxoethyl]cyclohexyl]-1-adamantyl]methoxy]-2-oxoethanesulfonate

C35H48F2O7S2 — CID 162572723

IUPAC1,1-difluoro-2-[[2-[4-[2-[4-(2-methylpropyl)phenyl]-1-(1,4-oxathian-4-ium-4-yl)-2-oxoethyl]cyclohexyl]-1-adamantyl]methoxy]-2-oxoethanesulfonate
SMILESCC(C)Cc1ccc(C(=O)C(C2CCC(C3C4CC5CC(C4)CC3(COC(=O)C(F)(F)S(=O)(=O)[O-])C5)CC2)[S+]2CCOCC2)cc1
InChIInChI=1S/C35H48F2O7S2/c1-22(2)15-23-3-5-27(6-4-23)31(38)32(45-13-11-43-12-14-45)28-9-7-26(8-10-28)30-29-17-24-16-25(18-29)20-34(30,19-24)21-44-33(39)35(36,37)46(40,41)42/h3-6,22,24-26,28-30,32H,7-21H2,1-2H3
InChIKeyLTUMWWYBUXRGKB-UHFFFAOYSA-N
MW682.89 g/mol
LogP6.01
Rot. Bonds11

About 1,1-difluoro-2-[[2-[4-[2-[4-(2-methylpropyl)phenyl]-1-(1,4-oxathian-4-ium-4-yl)-2-oxoethyl]cyclohexyl]-1-adamantyl]methoxy]-2-oxoethanesulfonate

1,1-difluoro-2-[[2-[4-[2-[4-(2-methylpropyl)phenyl]-1-(1,4-oxathian-4-ium-4-yl)-2-oxoethyl]cyclohexyl]-1-adamantyl]methoxy]-2-oxoethanesulfonate (PubChem CID 162572723) has the molecular formula C35H48F2O7S2 and a molecular weight of 682.89 g/mol. Its IUPAC name is 1,1-difluoro-2-[[2-[4-[2-[4-(2-methylpropyl)phenyl]-1-(1,4-oxathian-4-ium-4-yl)-2-oxoethyl]cyclohexyl]-1-adamantyl]methoxy]-2-oxoethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[[2-[4-[2-[4-(2-methylpropyl)phenyl]-1-(1,4-oxathian-4-ium-4-yl)-2-oxoethyl]cyclohexyl]-1-adamantyl]methoxy]-2-oxoethanesulfonate
PubChem CID162572723
Molecular FormulaC35H48F2O7S2
Molecular Weight682.89 g/mol
Exact Mass682.28
IUPAC Name1,1-difluoro-2-[[2-[4-[2-[4-(2-methylpropyl)phenyl]-1-(1,4-oxathian-4-ium-4-yl)-2-oxoethyl]cyclohexyl]-1-adamantyl]methoxy]-2-oxoethanesulfonate
SMILESCC(C)Cc1ccc(C(=O)C(C2CCC(C3C4CC5CC(C4)CC3(COC(=O)C(F)(F)S(=O)(=O)[O-])C5)CC2)[S+]2CCOCC2)cc1
InChIInChI=1S/C35H48F2O7S2/c1-22(2)15-23-3-5-27(6-4-23)31(38)32(45-13-11-43-12-14-45)28-9-7-26(8-10-28)30-29-17-24-16-25(18-29)20-34(30,19-24)21-44-33(39)35(36,37)46(40,41)42/h3-6,22,24-26,28-30,32H,7-21H2,1-2H3
InChIKeyLTUMWWYBUXRGKB-UHFFFAOYSA-N
XLogP6.01
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.89
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1,1-difluoro-2-[[2-[4-[2-[4-(2-methylpropyl)phenyl]-1-(1,4-oxathian-4-ium-4-yl)-2-oxoethyl]cyclohexyl]-1-adamantyl]methoxy]-2-oxoethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[[2-[4-[2-[4-(2-methylpropyl)phenyl]-1-(1,4-oxathian-4-ium-4-yl)-2-oxoethyl]cyclohexyl]-1-adamantyl]methoxy]-2-oxoethanesulfonate (CID 162572723) is 1,1-difluoro-2-[[2-[4-[2-[4-(2-methylpropyl)phenyl]-1-(1,4-oxathian-4-ium-4-yl)-2-oxoethyl]cyclohexyl]-1-adamantyl]methoxy]-2-oxoethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[[2-[4-[2-[4-(2-methylpropyl)phenyl]-1-(1,4-oxathian-4-ium-4-yl)-2-oxoethyl]cyclohexyl]-1-adamantyl]methoxy]-2-oxoethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[[2-[4-[2-[4-(2-methylpropyl)phenyl]-1-(1,4-oxathian-4-ium-4-yl)-2-oxoethyl]cyclohexyl]-1-adamantyl]methoxy]-2-oxoethanesulfonate is CC(C)Cc1ccc(C(=O)C(C2CCC(C3C4CC5CC(C4)CC3(COC(=O)C(F)(F)S(=O)(=O)[O-])C5)CC2)[S+]2CCOCC2)cc1.
What is the InChIKey of 1,1-difluoro-2-[[2-[4-[2-[4-(2-methylpropyl)phenyl]-1-(1,4-oxathian-4-ium-4-yl)-2-oxoethyl]cyclohexyl]-1-adamantyl]methoxy]-2-oxoethanesulfonate?
The InChIKey is LTUMWWYBUXRGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48F2O7S2/c1-22(2)15-23-3-5-27(6-4-23)31(38)32(45-13-11-43-12-14-45)28-9-7-26(8-10-28)30-29-17-24-16-25(18-29)20-34(30,19-24)21-44-33(39)35(36,37)46(40,41)42/h3-6,22,24-26,28-30,32H,7-21H2,1-2H3.
What are the key properties of 1,1-difluoro-2-[[2-[4-[2-[4-(2-methylpropyl)phenyl]-1-(1,4-oxathian-4-ium-4-yl)-2-oxoethyl]cyclohexyl]-1-adamantyl]methoxy]-2-oxoethanesulfonate?
1,1-difluoro-2-[[2-[4-[2-[4-(2-methylpropyl)phenyl]-1-(1,4-oxathian-4-ium-4-yl)-2-oxoethyl]cyclohexyl]-1-adamantyl]methoxy]-2-oxoethanesulfonate has a molecular weight of 682.89 g/mol, XLogP of 6.01, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[[2-[4-[2-[4-(2-methylpropyl)phenyl]-1-(1,4-oxathian-4-ium-4-yl)-2-oxoethyl]cyclohexyl]-1-adamantyl]methoxy]-2-oxoethanesulfonate is sourced from PubChem (CID 162572723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).