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

C36H31F5O5S2 — CID 87181284

IUPAC[1-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] naphthalene-2-carboxylate
SMILESCC(C)(C)c1ccc(S(OS(=O)(=O)C(F)(F)C(OC(=O)c2ccc3ccccc3c2)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H31F5O5S2/c1-34(2,3)28-20-22-31(23-21-28)47(29-14-6-4-7-15-29,30-16-8-5-9-17-30)46-48(43,44)36(40,41)33(35(37,38)39)45-32(42)27-19-18-25-12-10-11-13-26(25)24-27/h4-24,33H,1-3H3
InChIKeyXCKKYVMWIJVUCX-UHFFFAOYSA-N
MW702.76 g/mol
LogP10.06
Rot. Bonds9

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

[1-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] naphthalene-2-carboxylate (PubChem CID 87181284) has the molecular formula C36H31F5O5S2 and a molecular weight of 702.76 g/mol. Its IUPAC name is [1-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[1-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] naphthalene-2-carboxylate
PubChem CID87181284
Molecular FormulaC36H31F5O5S2
Molecular Weight702.76 g/mol
Exact Mass702.15
IUPAC Name[1-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] naphthalene-2-carboxylate
SMILESCC(C)(C)c1ccc(S(OS(=O)(=O)C(F)(F)C(OC(=O)c2ccc3ccccc3c2)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H31F5O5S2/c1-34(2,3)28-20-22-31(23-21-28)47(29-14-6-4-7-15-29,30-16-8-5-9-17-30)46-48(43,44)36(40,41)33(35(37,38)39)45-32(42)27-19-18-25-12-10-11-13-26(25)24-27/h4-24,33H,1-3H3
InChIKeyXCKKYVMWIJVUCX-UHFFFAOYSA-N
XLogP10.06
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.76
LogP ≤ 510.06
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] naphthalene-2-carboxylate?
The IUPAC name of [1-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] naphthalene-2-carboxylate (CID 87181284) is [1-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] naphthalene-2-carboxylate.
What is the SMILES notation for [1-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] naphthalene-2-carboxylate?
The canonical SMILES for [1-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] naphthalene-2-carboxylate is CC(C)(C)c1ccc(S(OS(=O)(=O)C(F)(F)C(OC(=O)c2ccc3ccccc3c2)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] naphthalene-2-carboxylate?
The InChIKey is XCKKYVMWIJVUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F5O5S2/c1-34(2,3)28-20-22-31(23-21-28)47(29-14-6-4-7-15-29,30-16-8-5-9-17-30)46-48(43,44)36(40,41)33(35(37,38)39)45-32(42)27-19-18-25-12-10-11-13-26(25)24-27/h4-24,33H,1-3H3.
What are the key properties of [1-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] naphthalene-2-carboxylate?
[1-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] naphthalene-2-carboxylate has a molecular weight of 702.76 g/mol, XLogP of 10.06, 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] naphthalene-2-carboxylate is sourced from PubChem (CID 87181284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).