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-oxoethanesulfonic acid

C35H49F2O7S2+ — CID 162572724

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-oxoethanesulfonic acid
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/p+1
InChIKeyLTUMWWYBUXRGKB-UHFFFAOYSA-O
MW683.90 g/mol
LogP6.36
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-oxoethanesulfonic acid

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-oxoethanesulfonic acid (PubChem CID 162572724) has the molecular formula C35H49F2O7S2+ and a molecular weight of 683.90 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-oxoethanesulfonic acid.

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-oxoethanesulfonic acid
PubChem CID162572724
Molecular FormulaC35H49F2O7S2+
Molecular Weight683.90 g/mol
Exact Mass683.29
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-oxoethanesulfonic acid
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/p+1
InChIKeyLTUMWWYBUXRGKB-UHFFFAOYSA-O
XLogP6.36
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.90
LogP ≤ 56.36
H-Bond Donors ≤ 51
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 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-oxoethanesulfonic acid?
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-oxoethanesulfonic acid (CID 162572724) 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-oxoethanesulfonic acid.
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-oxoethanesulfonic acid?
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-oxoethanesulfonic acid 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-oxoethanesulfonic acid?
The InChIKey is LTUMWWYBUXRGKB-UHFFFAOYSA-O. 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/p+1.
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-oxoethanesulfonic acid?
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-oxoethanesulfonic acid has a molecular weight of 683.90 g/mol, XLogP of 6.36, 11 rotatable bonds, 1 hydrogen bond donors, and 6 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-oxoethanesulfonic acid is sourced from PubChem (CID 162572724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).