2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid;4-(1-adamantyl)benzenesulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid

C106H140F6O27S6 — CID 158643424

IUPAC2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid;4-(1-adamantyl)benzenesulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid
SMILESCC(C)c1cccc(C(C)C)c1CC(=O)C(F)(F)S(=O)(=O)O.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=C(CCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=C(OCC12CC3CC(CC(C3)C1)C2)c1cc(C(=O)OCC23CC4CC(CC(C4)C2)C3)cc(S(=O)(=O)O)c1.O=S(=O)(O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1.O=S(=O)(O)c1ccc(OCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C30H38O7S.C17H22O4S.C16H20O3S.C15H20F2O4S.C14H20F2O5S.C14H20F2O4S/c31-27(36-16-29-10-18-1-19(11-29)3-20(2-18)12-29)24-7-25(9-26(8-24)38(33,34)35)28(32)37-17-30-13-21-4-22(14-30)6-23(5-21)15-30;18-22(19,20)16-3-1-15(2-4-16)21-11-17-8-12-5-13(9-17)7-14(6-12)10-17;17-20(18,19)15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16;1-9(2)11-6-5-7-12(10(3)4)13(11)8-14(18)15(16,17)22(19,20)21;1-8(14(15,16)22(18,19)20)21-12(17)13-5-9-2-10(6-13)4-11(3-9)7-13;15-14(16,21(18,19)20)12(17)1-2-13-6-9-3-10(7-13)5-11(4-9)8-13/h7-9,18-23H,1-6,10-17H2,(H,33,34,35);1-4,12-14H,5-11H2,(H,18,19,20);1-4,11-13H,5-10H2,(H,17,18,19);5-7,9-10H,8H2,1-4H3,(H,19,20,21);8-11H,2-7H2,1H3,(H,18,19,20);9-11H,1-8H2,(H,18,19,20)
InChIKeyIAQZMUMFCQVDON-UHFFFAOYSA-N
MW2152.65 g/mol
LogP21.78
Rot. Bonds28

About 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid;4-(1-adamantyl)benzenesulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid

2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid;4-(1-adamantyl)benzenesulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid (PubChem CID 158643424) has the molecular formula C106H140F6O27S6 and a molecular weight of 2152.65 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid;4-(1-adamantyl)benzenesulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid;4-(1-adamantyl)benzenesulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid
PubChem CID158643424
Molecular FormulaC106H140F6O27S6
Molecular Weight2152.65 g/mol
Exact Mass2150.78
IUPAC Name2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid;4-(1-adamantyl)benzenesulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid
SMILESCC(C)c1cccc(C(C)C)c1CC(=O)C(F)(F)S(=O)(=O)O.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=C(CCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=C(OCC12CC3CC(CC(C3)C1)C2)c1cc(C(=O)OCC23CC4CC(CC(C4)C2)C3)cc(S(=O)(=O)O)c1.O=S(=O)(O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1.O=S(=O)(O)c1ccc(OCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C30H38O7S.C17H22O4S.C16H20O3S.C15H20F2O4S.C14H20F2O5S.C14H20F2O4S/c31-27(36-16-29-10-18-1-19(11-29)3-20(2-18)12-29)24-7-25(9-26(8-24)38(33,34)35)28(32)37-17-30-13-21-4-22(14-30)6-23(5-21)15-30;18-22(19,20)16-3-1-15(2-4-16)21-11-17-8-12-5-13(9-17)7-14(6-12)10-17;17-20(18,19)15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16;1-9(2)11-6-5-7-12(10(3)4)13(11)8-14(18)15(16,17)22(19,20)21;1-8(14(15,16)22(18,19)20)21-12(17)13-5-9-2-10(6-13)4-11(3-9)7-13;15-14(16,21(18,19)20)12(17)1-2-13-6-9-3-10(7-13)5-11(4-9)8-13/h7-9,18-23H,1-6,10-17H2,(H,33,34,35);1-4,12-14H,5-11H2,(H,18,19,20);1-4,11-13H,5-10H2,(H,17,18,19);5-7,9-10H,8H2,1-4H3,(H,19,20,21);8-11H,2-7H2,1H3,(H,18,19,20);9-11H,1-8H2,(H,18,19,20)
InChIKeyIAQZMUMFCQVDON-UHFFFAOYSA-N
XLogP21.78
TPSA448.49 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds28
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002152.65
LogP ≤ 521.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid;4-(1-adamantyl)benzenesulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]butyl]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 58769498
3-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]benzenesulfonic acid
CID 58795298
4-[4-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]-2-(trioxidanylsulfanyl)phenoxy]benzenesulfonic acid
CID 58795301
4-[4-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]benzenesulfonic acid
CID 58795305
3-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]benzenesulfonic acid
CID 58876495
5-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-sulfophenoxy]benzoyl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid
CID 58922238
5-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-[3-[4-[4-(4-methylphenyl)sulfonylphenyl]benzoyl]benzoyl]phenyl]phenyl]sulfonylphenoxy]-3-sulfophenyl]propan-2-yl]-2-methoxybenzenesulfonic acid
CID 58947788
[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]-2-methylphenyl]-[3-(trioxidanylsulfanyl)phenyl]methanone
CID 59228894
5-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]-2-[4-(trioxidanylsulfanyl)phenoxy]benzenesulfonic acid
CID 59370963
3-[2-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]-5-methylbenzoyl]benzenesulfonic acid
CID 59755403
4-[4-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl]benzenesulfonic acid
CID 59816939
5-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]-2-(4-sulfophenyl)benzenesulfonic acid
CID 59816942

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid;4-(1-adamantyl)benzenesulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid;4-(1-adamantyl)benzenesulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid (CID 158643424) is 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid;4-(1-adamantyl)benzenesulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid;4-(1-adamantyl)benzenesulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid;4-(1-adamantyl)benzenesulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid is CC(C)c1cccc(C(C)C)c1CC(=O)C(F)(F)S(=O)(=O)O.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=C(CCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=C(OCC12CC3CC(CC(C3)C1)C2)c1cc(C(=O)OCC23CC4CC(CC(C4)C2)C3)cc(S(=O)(=O)O)c1.O=S(=O)(O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1.O=S(=O)(O)c1ccc(OCC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid;4-(1-adamantyl)benzenesulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid?
The InChIKey is IAQZMUMFCQVDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O7S.C17H22O4S.C16H20O3S.C15H20F2O4S.C14H20F2O5S.C14H20F2O4S/c31-27(36-16-29-10-18-1-19(11-29)3-20(2-18)12-29)24-7-25(9-26(8-24)38(33,34)35)28(32)37-17-30-13-21-4-22(14-30)6-23(5-21)15-30;18-22(19,20)16-3-1-15(2-4-16)21-11-17-8-12-5-13(9-17)7-14(6-12)10-17;17-20(18,19)15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16;1-9(2)11-6-5-7-12(10(3)4)13(11)8-14(18)15(16,17)22(19,20)21;1-8(14(15,16)22(18,19)20)21-12(17)13-5-9-2-10(6-13)4-11(3-9)7-13;15-14(16,21(18,19)20)12(17)1-2-13-6-9-3-10(7-13)5-11(4-9)8-13/h7-9,18-23H,1-6,10-17H2,(H,33,34,35);1-4,12-14H,5-11H2,(H,18,19,20);1-4,11-13H,5-10H2,(H,17,18,19);5-7,9-10H,8H2,1-4H3,(H,19,20,21);8-11H,2-7H2,1H3,(H,18,19,20);9-11H,1-8H2,(H,18,19,20).
What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid;4-(1-adamantyl)benzenesulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid?
2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid;4-(1-adamantyl)benzenesulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid has a molecular weight of 2152.65 g/mol, XLogP of 21.78, 28 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid;4-(1-adamantyl)benzenesulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid is sourced from PubChem (CID 158643424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).