[1-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate

C36H39F5O5S2 — CID 87181733

IUPAC[1-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate
SMILESCC(C)(C)c1ccc(S(OS(=O)(=O)C(F)(F)C(OC(=O)C23CC4CC(CC(C4)C2)C3)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H39F5O5S2/c1-33(2,3)27-14-16-30(17-15-27)47(28-10-6-4-7-11-28,29-12-8-5-9-13-29)46-48(43,44)36(40,41)31(35(37,38)39)45-32(42)34-21-24-18-25(22-34)20-26(19-24)23-34/h4-17,24-26,31H,18-23H2,1-3H3
InChIKeyYWNMNKCULNQNTR-UHFFFAOYSA-N
MW710.83 g/mol
LogP9.81
Rot. Bonds9

About [1-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate

[1-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate (PubChem CID 87181733) has the molecular formula C36H39F5O5S2 and a molecular weight of 710.83 g/mol. Its IUPAC name is [1-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[1-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate
PubChem CID87181733
Molecular FormulaC36H39F5O5S2
Molecular Weight710.83 g/mol
Exact Mass710.22
IUPAC Name[1-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate
SMILESCC(C)(C)c1ccc(S(OS(=O)(=O)C(F)(F)C(OC(=O)C23CC4CC(CC(C4)C2)C3)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H39F5O5S2/c1-33(2,3)27-14-16-30(17-15-27)47(28-10-6-4-7-11-28,29-12-8-5-9-13-29)46-48(43,44)36(40,41)31(35(37,38)39)45-32(42)34-21-24-18-25(22-34)20-26(19-24)23-34/h4-17,24-26,31H,18-23H2,1-3H3
InChIKeyYWNMNKCULNQNTR-UHFFFAOYSA-N
XLogP9.81
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.83
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate?
The IUPAC name of [1-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate (CID 87181733) is [1-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate.
What is the SMILES notation for [1-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate?
The canonical SMILES for [1-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate is CC(C)(C)c1ccc(S(OS(=O)(=O)C(F)(F)C(OC(=O)C23CC4CC(CC(C4)C2)C3)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [1-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate?
The InChIKey is YWNMNKCULNQNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F5O5S2/c1-33(2,3)27-14-16-30(17-15-27)47(28-10-6-4-7-11-28,29-12-8-5-9-13-29)46-48(43,44)36(40,41)31(35(37,38)39)45-32(42)34-21-24-18-25(22-34)20-26(19-24)23-34/h4-17,24-26,31H,18-23H2,1-3H3.
What are the key properties of [1-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate?
[1-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate has a molecular weight of 710.83 g/mol, XLogP of 9.81, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate is sourced from PubChem (CID 87181733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).