[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate

C24H27ClF3NO6S — CID 86597725

IUPAC[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)N(C[C@H](O)c1ccc(Cl)cc1)[C@H]1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
InChIInChI=1S/C24H27ClF3NO6S/c1-23(2,3)34-22(31)29(14-21(30)16-4-8-18(25)9-5-16)19-10-6-15-7-11-20(13-17(15)12-19)35-36(32,33)24(26,27)28/h4-5,7-9,11,13,19,21,30H,6,10,12,14H2,1-3H3/t19-,21-/m0/s1
InChIKeyKIGVNDBIVQUHNY-FPOVZHCZSA-N
MW550.00 g/mol
LogP5.40
Rot. Bonds6

About [(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate

[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 86597725) has the molecular formula C24H27ClF3NO6S and a molecular weight of 550.00 g/mol. Its IUPAC name is [(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
PubChem CID86597725
Molecular FormulaC24H27ClF3NO6S
Molecular Weight550.00 g/mol
Exact Mass549.12
IUPAC Name[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)N(C[C@H](O)c1ccc(Cl)cc1)[C@H]1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
InChIInChI=1S/C24H27ClF3NO6S/c1-23(2,3)34-22(31)29(14-21(30)16-4-8-18(25)9-5-16)19-10-6-15-7-11-20(13-17(15)12-19)35-36(32,33)24(26,27)28/h4-5,7-9,11,13,19,21,30H,6,10,12,14H2,1-3H3/t19-,21-/m0/s1
InChIKeyKIGVNDBIVQUHNY-FPOVZHCZSA-N
XLogP5.40
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.00
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate (CID 86597725) is [(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate is CC(C)(C)OC(=O)N(C[C@H](O)c1ccc(Cl)cc1)[C@H]1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1.
What is the InChIKey of [(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is KIGVNDBIVQUHNY-FPOVZHCZSA-N. The full InChI is InChI=1S/C24H27ClF3NO6S/c1-23(2,3)34-22(31)29(14-21(30)16-4-8-18(25)9-5-16)19-10-6-15-7-11-20(13-17(15)12-19)35-36(32,33)24(26,27)28/h4-5,7-9,11,13,19,21,30H,6,10,12,14H2,1-3H3/t19-,21-/m0/s1.
What are the key properties of [(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 550.00 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 86597725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).