4-chlorobenzenesulfonyl chloride;(1S)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethanol;[(1S)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl] 4-chlorobenzenesulfonate

C32H29Cl3F6O8S2 — CID 158850307

IUPAC4-chlorobenzenesulfonyl chloride;(1S)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethanol;[(1S)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl] 4-chlorobenzenesulfonate
SMILESCOC[C@@H](O)c1ccc(C(F)(F)F)cc1.COC[C@@H](OS(=O)(=O)c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1.O=S(=O)(Cl)c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClF3O4S.C10H11F3O2.C6H4Cl2O2S/c1-23-10-15(11-2-4-12(5-3-11)16(18,19)20)24-25(21,22)14-8-6-13(17)7-9-14;1-15-6-9(14)7-2-4-8(5-3-7)10(11,12)13;7-5-1-3-6(4-2-5)11(8,9)10/h2-9,15H,10H2,1H3;2-5,9,14H,6H2,1H3;1-4H/t15-;9-;/m11./s1
InChIKeyIZJBYPYDYKPQGX-VMIGMULUSA-N
MW826.06 g/mol
LogP9.10
Rot. Bonds10

About 4-chlorobenzenesulfonyl chloride;(1S)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethanol;[(1S)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl] 4-chlorobenzenesulfonate

4-chlorobenzenesulfonyl chloride;(1S)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethanol;[(1S)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl] 4-chlorobenzenesulfonate (PubChem CID 158850307) has the molecular formula C32H29Cl3F6O8S2 and a molecular weight of 826.06 g/mol. Its IUPAC name is 4-chlorobenzenesulfonyl chloride;(1S)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethanol;[(1S)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name4-chlorobenzenesulfonyl chloride;(1S)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethanol;[(1S)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl] 4-chlorobenzenesulfonate
PubChem CID158850307
Molecular FormulaC32H29Cl3F6O8S2
Molecular Weight826.06 g/mol
Exact Mass824.03
IUPAC Name4-chlorobenzenesulfonyl chloride;(1S)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethanol;[(1S)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl] 4-chlorobenzenesulfonate
SMILESCOC[C@@H](O)c1ccc(C(F)(F)F)cc1.COC[C@@H](OS(=O)(=O)c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1.O=S(=O)(Cl)c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClF3O4S.C10H11F3O2.C6H4Cl2O2S/c1-23-10-15(11-2-4-12(5-3-11)16(18,19)20)24-25(21,22)14-8-6-13(17)7-9-14;1-15-6-9(14)7-2-4-8(5-3-7)10(11,12)13;7-5-1-3-6(4-2-5)11(8,9)10/h2-9,15H,10H2,1H3;2-5,9,14H,6H2,1H3;1-4H/t15-;9-;/m11./s1
InChIKeyIZJBYPYDYKPQGX-VMIGMULUSA-N
XLogP9.10
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.06
LogP ≤ 59.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chlorobenzenesulfonyl chloride;(1S)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethanol;[(1S)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl] 4-chlorobenzenesulfonate?
The IUPAC name of 4-chlorobenzenesulfonyl chloride;(1S)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethanol;[(1S)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl] 4-chlorobenzenesulfonate (CID 158850307) is 4-chlorobenzenesulfonyl chloride;(1S)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethanol;[(1S)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for 4-chlorobenzenesulfonyl chloride;(1S)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethanol;[(1S)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl] 4-chlorobenzenesulfonate?
The canonical SMILES for 4-chlorobenzenesulfonyl chloride;(1S)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethanol;[(1S)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl] 4-chlorobenzenesulfonate is COC[C@@H](O)c1ccc(C(F)(F)F)cc1.COC[C@@H](OS(=O)(=O)c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1.O=S(=O)(Cl)c1ccc(Cl)cc1.
What is the InChIKey of 4-chlorobenzenesulfonyl chloride;(1S)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethanol;[(1S)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl] 4-chlorobenzenesulfonate?
The InChIKey is IZJBYPYDYKPQGX-VMIGMULUSA-N. The full InChI is InChI=1S/C16H14ClF3O4S.C10H11F3O2.C6H4Cl2O2S/c1-23-10-15(11-2-4-12(5-3-11)16(18,19)20)24-25(21,22)14-8-6-13(17)7-9-14;1-15-6-9(14)7-2-4-8(5-3-7)10(11,12)13;7-5-1-3-6(4-2-5)11(8,9)10/h2-9,15H,10H2,1H3;2-5,9,14H,6H2,1H3;1-4H/t15-;9-;/m11./s1.
What are the key properties of 4-chlorobenzenesulfonyl chloride;(1S)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethanol;[(1S)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl] 4-chlorobenzenesulfonate?
4-chlorobenzenesulfonyl chloride;(1S)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethanol;[(1S)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl] 4-chlorobenzenesulfonate has a molecular weight of 826.06 g/mol, XLogP of 9.10, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobenzenesulfonyl chloride;(1S)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethanol;[(1S)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 158850307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).