2-[2-[3-(9,10-dihydroanthracen-9-yl)-4-(1-methylcyclopentyl)oxy-4-oxobutanoyl]oxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid

C33H30F2I2O9S — CID 176755597

IUPAC2-[2-[3-(9,10-dihydroanthracen-9-yl)-4-(1-methylcyclopentyl)oxy-4-oxobutanoyl]oxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid
SMILESCC1(OC(=O)C(CC(=O)Oc2c(I)cc(I)cc2C(=O)OCC(F)(F)S(=O)(=O)O)C2c3ccccc3Cc3ccccc32)CCCC1
InChIInChI=1S/C33H30F2I2O9S/c1-32(12-6-7-13-32)46-31(40)24(28-22-10-4-2-8-19(22)14-20-9-3-5-11-23(20)28)17-27(38)45-29-25(15-21(36)16-26(29)37)30(39)44-18-33(34,35)47(41,42)43/h2-5,8-11,15-16,24,28H,6-7,12-14,17-18H2,1H3,(H,41,42,43)
InChIKeyHVEBHPWSVKFUBF-UHFFFAOYSA-N
MW894.46 g/mol
LogP7.06
Rot. Bonds10

About 2-[2-[3-(9,10-dihydroanthracen-9-yl)-4-(1-methylcyclopentyl)oxy-4-oxobutanoyl]oxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid

2-[2-[3-(9,10-dihydroanthracen-9-yl)-4-(1-methylcyclopentyl)oxy-4-oxobutanoyl]oxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid (PubChem CID 176755597) has the molecular formula C33H30F2I2O9S and a molecular weight of 894.46 g/mol. Its IUPAC name is 2-[2-[3-(9,10-dihydroanthracen-9-yl)-4-(1-methylcyclopentyl)oxy-4-oxobutanoyl]oxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-[2-[3-(9,10-dihydroanthracen-9-yl)-4-(1-methylcyclopentyl)oxy-4-oxobutanoyl]oxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid
PubChem CID176755597
Molecular FormulaC33H30F2I2O9S
Molecular Weight894.46 g/mol
Exact Mass893.97
IUPAC Name2-[2-[3-(9,10-dihydroanthracen-9-yl)-4-(1-methylcyclopentyl)oxy-4-oxobutanoyl]oxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid
SMILESCC1(OC(=O)C(CC(=O)Oc2c(I)cc(I)cc2C(=O)OCC(F)(F)S(=O)(=O)O)C2c3ccccc3Cc3ccccc32)CCCC1
InChIInChI=1S/C33H30F2I2O9S/c1-32(12-6-7-13-32)46-31(40)24(28-22-10-4-2-8-19(22)14-20-9-3-5-11-23(20)28)17-27(38)45-29-25(15-21(36)16-26(29)37)30(39)44-18-33(34,35)47(41,42)43/h2-5,8-11,15-16,24,28H,6-7,12-14,17-18H2,1H3,(H,41,42,43)
InChIKeyHVEBHPWSVKFUBF-UHFFFAOYSA-N
XLogP7.06
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.46
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(9,10-dihydroanthracen-9-yl)-4-(1-methylcyclopentyl)oxy-4-oxobutanoyl]oxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-[2-[3-(9,10-dihydroanthracen-9-yl)-4-(1-methylcyclopentyl)oxy-4-oxobutanoyl]oxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid (CID 176755597) is 2-[2-[3-(9,10-dihydroanthracen-9-yl)-4-(1-methylcyclopentyl)oxy-4-oxobutanoyl]oxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-[2-[3-(9,10-dihydroanthracen-9-yl)-4-(1-methylcyclopentyl)oxy-4-oxobutanoyl]oxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-[2-[3-(9,10-dihydroanthracen-9-yl)-4-(1-methylcyclopentyl)oxy-4-oxobutanoyl]oxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid is CC1(OC(=O)C(CC(=O)Oc2c(I)cc(I)cc2C(=O)OCC(F)(F)S(=O)(=O)O)C2c3ccccc3Cc3ccccc32)CCCC1.
What is the InChIKey of 2-[2-[3-(9,10-dihydroanthracen-9-yl)-4-(1-methylcyclopentyl)oxy-4-oxobutanoyl]oxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid?
The InChIKey is HVEBHPWSVKFUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F2I2O9S/c1-32(12-6-7-13-32)46-31(40)24(28-22-10-4-2-8-19(22)14-20-9-3-5-11-23(20)28)17-27(38)45-29-25(15-21(36)16-26(29)37)30(39)44-18-33(34,35)47(41,42)43/h2-5,8-11,15-16,24,28H,6-7,12-14,17-18H2,1H3,(H,41,42,43).
What are the key properties of 2-[2-[3-(9,10-dihydroanthracen-9-yl)-4-(1-methylcyclopentyl)oxy-4-oxobutanoyl]oxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid?
2-[2-[3-(9,10-dihydroanthracen-9-yl)-4-(1-methylcyclopentyl)oxy-4-oxobutanoyl]oxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid has a molecular weight of 894.46 g/mol, XLogP of 7.06, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(9,10-dihydroanthracen-9-yl)-4-(1-methylcyclopentyl)oxy-4-oxobutanoyl]oxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 176755597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).