3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-(adamantane-1-carbonyloxy)ethanesulfonate;bis(diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium);diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxypropan-2-yl]phenyl]sulfanium;2-hydroxy-2-methylpropanoate

C112H103F2I9O18S4 — CID 158490093

About 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-(adamantane-1-carbonyloxy)ethanesulfonate;bis(diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium);diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxypropan-2-yl]phenyl]sulfanium;2-hydroxy-2-methylpropanoate

3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-(adamantane-1-carbonyloxy)ethanesulfonate;bis(diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium);diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxypropan-2-yl]phenyl]sulfanium;2-hydroxy-2-methylpropanoate (PubChem CID 158490093) has the molecular formula C112H103F2I9O18S4 and a molecular weight of 3045.44 g/mol. Its IUPAC name is 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-(adamantane-1-carbonyloxy)ethanesulfonate;bis(diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium);diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxypropan-2-yl]phenyl]sulfanium;2-hydroxy-2-methylpropanoate.

Molecular Properties

• Compound Name: 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-(adamantane-1-carbonyloxy)ethanesulfonate;bis(diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium);diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxypropan-2-yl]phenyl]sulfanium;2-hydroxy-2-methylpropanoate
• PubChem CID: 158490093
• Molecular Formula: C112H103F2I9O18S4
• Molecular Weight: 3045.44 g/mol
• Exact Mass: 3043.74
• IUPAC Name: 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-(adamantane-1-carbonyloxy)ethanesulfonate;bis(diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium);diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxypropan-2-yl]phenyl]sulfanium;2-hydroxy-2-methylpropanoate
• SMILES: CC(C)(O)C(=O)[O-].CC(C)(OC(=O)c1c(I)ccc(I)c1I)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)[O-].O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1c(I)ccc(I)c1I.O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1c(I)ccc(I)c1I
• InChI: InChI=1S/C28H22I3O2S.2C25H16I3O2S.C17H24F2O4.C13H20O5S.C4H8O3/c1-28(2,33-27(32)25-23(29)17-18-24(30)26(25)31)19-13-15-22(16-14-19)34(20-9-5-3-6-10-20)21-11-7-4-8-12-21;2*26-21-15-16-22(27)24(28)23(21)25(29)30-17-11-13-20(14-12-17)31(18-7-3-1-4-8-18)19-9-5-2-6-10-19;1-9(2)13(17(18,19)14(20)21)23-15(22)16-6-10-3-11(7-16)5-12(4-10)8-16;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13;1-4(2,7)3(5)6/h3-18H,1-2H3;2*1-16H;9-13H,3-8H2,1-2H3,(H,20,21);9-11H,1-8H2,(H,15,16,17);7H,1-2H3,(H,5,6)/q3*+1;;;/p-3
• InChIKey: HIOZQFCPXPWLQB-UHFFFAOYSA-K
• XLogP: 26.27
• TPSA: 289.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3045.44
LogP ≤ 5	26.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-(adamantane-1-carbonyloxy)ethanesulfonate;bis(diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium);diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxypropan-2-yl]phenyl]sulfanium;2-hydroxy-2-methylpropanoate?

The IUPAC name of 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-(adamantane-1-carbonyloxy)ethanesulfonate;bis(diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium);diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxypropan-2-yl]phenyl]sulfanium;2-hydroxy-2-methylpropanoate (CID 158490093) is 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-(adamantane-1-carbonyloxy)ethanesulfonate;bis(diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium);diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxypropan-2-yl]phenyl]sulfanium;2-hydroxy-2-methylpropanoate.

What is the SMILES notation for 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-(adamantane-1-carbonyloxy)ethanesulfonate;bis(diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium);diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxypropan-2-yl]phenyl]sulfanium;2-hydroxy-2-methylpropanoate?

The canonical SMILES for 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-(adamantane-1-carbonyloxy)ethanesulfonate;bis(diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium);diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxypropan-2-yl]phenyl]sulfanium;2-hydroxy-2-methylpropanoate is CC(C)(O)C(=O)[O-].CC(C)(OC(=O)c1c(I)ccc(I)c1I)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)[O-].O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1c(I)ccc(I)c1I.O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1c(I)ccc(I)c1I.

What is the InChIKey of 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-(adamantane-1-carbonyloxy)ethanesulfonate;bis(diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium);diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxypropan-2-yl]phenyl]sulfanium;2-hydroxy-2-methylpropanoate?

The InChIKey is HIOZQFCPXPWLQB-UHFFFAOYSA-K. The full InChI is InChI=1S/C28H22I3O2S.2C25H16I3O2S.C17H24F2O4.C13H20O5S.C4H8O3/c1-28(2,33-27(32)25-23(29)17-18-24(30)26(25)31)19-13-15-22(16-14-19)34(20-9-5-3-6-10-20)21-11-7-4-8-12-21;2*26-21-15-16-22(27)24(28)23(21)25(29)30-17-11-13-20(14-12-17)31(18-7-3-1-4-8-18)19-9-5-2-6-10-19;1-9(2)13(17(18,19)14(20)21)23-15(22)16-6-10-3-11(7-16)5-12(4-10)8-16;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13;1-4(2,7)3(5)6/h3-18H,1-2H3;2*1-16H;9-13H,3-8H2,1-2H3,(H,20,21);9-11H,1-8H2,(H,15,16,17);7H,1-2H3,(H,5,6)/q3*+1;;;/p-3.

What are the key properties of 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-(adamantane-1-carbonyloxy)ethanesulfonate;bis(diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium);diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxypropan-2-yl]phenyl]sulfanium;2-hydroxy-2-methylpropanoate?

3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-(adamantane-1-carbonyloxy)ethanesulfonate;bis(diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium);diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxypropan-2-yl]phenyl]sulfanium;2-hydroxy-2-methylpropanoate has a molecular weight of 3045.44 g/mol, XLogP of 26.27, 26 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-(adamantane-1-carbonyloxy)ethanesulfonate;bis(diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium);diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxypropan-2-yl]phenyl]sulfanium;2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 158490093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).