[4-[ethyl-methyl-[4-(4-phenylbenzenecarbothioyl)phenyl]-λ4-sulfanyl]oxysulfonyl-3,4,4-trifluorobutyl] 3-hydroxyadamantane-1-carboxylate

C37H41F3O6S3 — CID 165388758

IUPAC[4-[ethyl-methyl-[4-(4-phenylbenzenecarbothioyl)phenyl]-λ4-sulfanyl]oxysulfonyl-3,4,4-trifluorobutyl] 3-hydroxyadamantane-1-carboxylate
SMILESCCS(C)(OS(=O)(=O)C(F)(F)C(F)CCOC(=O)C12CC3CC(CC(O)(C3)C1)C2)c1ccc(C(=S)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C37H41F3O6S3/c1-3-48(2,31-15-13-30(14-16-31)33(47)29-11-9-28(10-12-29)27-7-5-4-6-8-27)46-49(43,44)37(39,40)32(38)17-18-45-34(41)35-20-25-19-26(21-35)23-36(42,22-25)24-35/h4-16,25-26,32,42H,3,17-24H2,1-2H3
InChIKeyQBZYQKIGPNDBQN-UHFFFAOYSA-N
MW734.92 g/mol
LogP8.39
Rot. Bonds13

About [4-[ethyl-methyl-[4-(4-phenylbenzenecarbothioyl)phenyl]-λ4-sulfanyl]oxysulfonyl-3,4,4-trifluorobutyl] 3-hydroxyadamantane-1-carboxylate

[4-[ethyl-methyl-[4-(4-phenylbenzenecarbothioyl)phenyl]-λ4-sulfanyl]oxysulfonyl-3,4,4-trifluorobutyl] 3-hydroxyadamantane-1-carboxylate (PubChem CID 165388758) has the molecular formula C37H41F3O6S3 and a molecular weight of 734.92 g/mol. Its IUPAC name is [4-[ethyl-methyl-[4-(4-phenylbenzenecarbothioyl)phenyl]-λ4-sulfanyl]oxysulfonyl-3,4,4-trifluorobutyl] 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[4-[ethyl-methyl-[4-(4-phenylbenzenecarbothioyl)phenyl]-λ4-sulfanyl]oxysulfonyl-3,4,4-trifluorobutyl] 3-hydroxyadamantane-1-carboxylate
PubChem CID165388758
Molecular FormulaC37H41F3O6S3
Molecular Weight734.92 g/mol
Exact Mass734.20
IUPAC Name[4-[ethyl-methyl-[4-(4-phenylbenzenecarbothioyl)phenyl]-λ4-sulfanyl]oxysulfonyl-3,4,4-trifluorobutyl] 3-hydroxyadamantane-1-carboxylate
SMILESCCS(C)(OS(=O)(=O)C(F)(F)C(F)CCOC(=O)C12CC3CC(CC(O)(C3)C1)C2)c1ccc(C(=S)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C37H41F3O6S3/c1-3-48(2,31-15-13-30(14-16-31)33(47)29-11-9-28(10-12-29)27-7-5-4-6-8-27)46-49(43,44)37(39,40)32(38)17-18-45-34(41)35-20-25-19-26(21-35)23-36(42,22-25)24-35/h4-16,25-26,32,42H,3,17-24H2,1-2H3
InChIKeyQBZYQKIGPNDBQN-UHFFFAOYSA-N
XLogP8.39
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.92
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

sulfane;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonic acid
CID 175782295
4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;tris((4-hydroxyphenyl)-diphenylsulfanium);1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate
CID 159119035
sodium 1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate
CID 86678053
sodium 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate
CID 59185153
(4-tert-butylphenyl)methyl 3-hydroxyadamantane-1-carboxylate
CID 5006139
1,1,1-trifluoropropan-2-yl 3-hydroxyadamantane-1-carboxylate
CID 118258801
(2,2-difluoro-2-sulfanylethyl) 3-hydroxyadamantane-1-carboxylate
CID 148762586
4-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid
CID 122692800
(3-methylquinoxalin-2-yl)methyl 3-hydroxyadamantane-1-carboxylate
CID 18079349
(3-amino-3-oxopropyl) 3-hydroxyadamantane-1-carboxylate
CID 18283851
4-butan-2-ylbenzenesulfonic acid;(3-hydroxy-1-adamantyl) 2-methylbutanoate;3,3,3-trifluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonic acid
CID 157369075
1,1,2-trifluoro-4-(8-iodospiro[4H-1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonate
CID 172504918

Frequently Asked Questions

What is the IUPAC name of [4-[ethyl-methyl-[4-(4-phenylbenzenecarbothioyl)phenyl]-λ4-sulfanyl]oxysulfonyl-3,4,4-trifluorobutyl] 3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [4-[ethyl-methyl-[4-(4-phenylbenzenecarbothioyl)phenyl]-λ4-sulfanyl]oxysulfonyl-3,4,4-trifluorobutyl] 3-hydroxyadamantane-1-carboxylate (CID 165388758) is [4-[ethyl-methyl-[4-(4-phenylbenzenecarbothioyl)phenyl]-λ4-sulfanyl]oxysulfonyl-3,4,4-trifluorobutyl] 3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [4-[ethyl-methyl-[4-(4-phenylbenzenecarbothioyl)phenyl]-λ4-sulfanyl]oxysulfonyl-3,4,4-trifluorobutyl] 3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [4-[ethyl-methyl-[4-(4-phenylbenzenecarbothioyl)phenyl]-λ4-sulfanyl]oxysulfonyl-3,4,4-trifluorobutyl] 3-hydroxyadamantane-1-carboxylate is CCS(C)(OS(=O)(=O)C(F)(F)C(F)CCOC(=O)C12CC3CC(CC(O)(C3)C1)C2)c1ccc(C(=S)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of [4-[ethyl-methyl-[4-(4-phenylbenzenecarbothioyl)phenyl]-λ4-sulfanyl]oxysulfonyl-3,4,4-trifluorobutyl] 3-hydroxyadamantane-1-carboxylate?
The InChIKey is QBZYQKIGPNDBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41F3O6S3/c1-3-48(2,31-15-13-30(14-16-31)33(47)29-11-9-28(10-12-29)27-7-5-4-6-8-27)46-49(43,44)37(39,40)32(38)17-18-45-34(41)35-20-25-19-26(21-35)23-36(42,22-25)24-35/h4-16,25-26,32,42H,3,17-24H2,1-2H3.
What are the key properties of [4-[ethyl-methyl-[4-(4-phenylbenzenecarbothioyl)phenyl]-λ4-sulfanyl]oxysulfonyl-3,4,4-trifluorobutyl] 3-hydroxyadamantane-1-carboxylate?
[4-[ethyl-methyl-[4-(4-phenylbenzenecarbothioyl)phenyl]-λ4-sulfanyl]oxysulfonyl-3,4,4-trifluorobutyl] 3-hydroxyadamantane-1-carboxylate has a molecular weight of 734.92 g/mol, XLogP of 8.39, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[ethyl-methyl-[4-(4-phenylbenzenecarbothioyl)phenyl]-λ4-sulfanyl]oxysulfonyl-3,4,4-trifluorobutyl] 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 165388758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).