[1-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate

C32H33F5O7S2 — CID 123848203

IUPAC[1-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate
SMILESC=C(C)C(=O)OC1CCC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(O)(O)S(c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C32H33F5O7S2/c1-22(2)28(38)43-24-20-18-23(19-21-24)29(39)44-30(31(33,34)35)32(36,37)46(40,41,42)45(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17,23-24,30H,1,18-21H2,2H3,(H2,40,41,42)
InChIKeyNUQDTPSVIOXNBL-UHFFFAOYSA-N
MW688.73 g/mol
LogP8.39
Rot. Bonds10

About [1-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate

[1-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate (PubChem CID 123848203) has the molecular formula C32H33F5O7S2 and a molecular weight of 688.73 g/mol. Its IUPAC name is [1-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[1-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate
PubChem CID123848203
Molecular FormulaC32H33F5O7S2
Molecular Weight688.73 g/mol
Exact Mass688.16
IUPAC Name[1-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate
SMILESC=C(C)C(=O)OC1CCC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(O)(O)S(c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C32H33F5O7S2/c1-22(2)28(38)43-24-20-18-23(19-21-24)29(39)44-30(31(33,34)35)32(36,37)46(40,41,42)45(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17,23-24,30H,1,18-21H2,2H3,(H2,40,41,42)
InChIKeyNUQDTPSVIOXNBL-UHFFFAOYSA-N
XLogP8.39
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.73
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate?
The IUPAC name of [1-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate (CID 123848203) is [1-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate.
What is the SMILES notation for [1-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate?
The canonical SMILES for [1-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate is C=C(C)C(=O)OC1CCC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(O)(O)S(c2ccccc2)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of [1-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate?
The InChIKey is NUQDTPSVIOXNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F5O7S2/c1-22(2)28(38)43-24-20-18-23(19-21-24)29(39)44-30(31(33,34)35)32(36,37)46(40,41,42)45(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17,23-24,30H,1,18-21H2,2H3,(H2,40,41,42).
What are the key properties of [1-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate?
[1-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate has a molecular weight of 688.73 g/mol, XLogP of 8.39, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 123848203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).