2-[4-(benzenesulfonylmethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;[2-[4-(benzenesulfonylmethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-tert-butyl-dimethylsilane

C38H38F12O6S2Si — CID 22639166

IUPAC2-[4-(benzenesulfonylmethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;[2-[4-(benzenesulfonylmethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC(c1ccc(CS(=O)(=O)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F.O=S(=O)(Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C22H26F6O3SSi.C16H12F6O3S/c1-19(2,3)33(4,5)31-20(21(23,24)25,22(26,27)28)17-13-11-16(12-14-17)15-32(29,30)18-9-7-6-8-10-18;17-15(18,19)14(23,16(20,21)22)12-8-6-11(7-9-12)10-26(24,25)13-4-2-1-3-5-13/h6-14H,15H2,1-5H3;1-9,23H,10H2
InChIKeyIGHSVYYEBZPDSZ-UHFFFAOYSA-N
MW910.91 g/mol
LogP10.97
Rot. Bonds10

About 2-[4-(benzenesulfonylmethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;[2-[4-(benzenesulfonylmethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-tert-butyl-dimethylsilane

2-[4-(benzenesulfonylmethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;[2-[4-(benzenesulfonylmethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 22639166) has the molecular formula C38H38F12O6S2Si and a molecular weight of 910.91 g/mol. Its IUPAC name is 2-[4-(benzenesulfonylmethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;[2-[4-(benzenesulfonylmethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name2-[4-(benzenesulfonylmethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;[2-[4-(benzenesulfonylmethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-tert-butyl-dimethylsilane
PubChem CID22639166
Molecular FormulaC38H38F12O6S2Si
Molecular Weight910.91 g/mol
Exact Mass910.17
IUPAC Name2-[4-(benzenesulfonylmethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;[2-[4-(benzenesulfonylmethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC(c1ccc(CS(=O)(=O)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F.O=S(=O)(Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C22H26F6O3SSi.C16H12F6O3S/c1-19(2,3)33(4,5)31-20(21(23,24)25,22(26,27)28)17-13-11-16(12-14-17)15-32(29,30)18-9-7-6-8-10-18;17-15(18,19)14(23,16(20,21)22)12-8-6-11(7-9-12)10-26(24,25)13-4-2-1-3-5-13/h6-14H,15H2,1-5H3;1-9,23H,10H2
InChIKeyIGHSVYYEBZPDSZ-UHFFFAOYSA-N
XLogP10.97
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.91
LogP ≤ 510.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonylmethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;[2-[4-(benzenesulfonylmethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of 2-[4-(benzenesulfonylmethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;[2-[4-(benzenesulfonylmethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-tert-butyl-dimethylsilane (CID 22639166) is 2-[4-(benzenesulfonylmethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;[2-[4-(benzenesulfonylmethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for 2-[4-(benzenesulfonylmethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;[2-[4-(benzenesulfonylmethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for 2-[4-(benzenesulfonylmethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;[2-[4-(benzenesulfonylmethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)OC(c1ccc(CS(=O)(=O)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F.O=S(=O)(Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of 2-[4-(benzenesulfonylmethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;[2-[4-(benzenesulfonylmethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is IGHSVYYEBZPDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F6O3SSi.C16H12F6O3S/c1-19(2,3)33(4,5)31-20(21(23,24)25,22(26,27)28)17-13-11-16(12-14-17)15-32(29,30)18-9-7-6-8-10-18;17-15(18,19)14(23,16(20,21)22)12-8-6-11(7-9-12)10-26(24,25)13-4-2-1-3-5-13/h6-14H,15H2,1-5H3;1-9,23H,10H2.
What are the key properties of 2-[4-(benzenesulfonylmethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;[2-[4-(benzenesulfonylmethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-tert-butyl-dimethylsilane?
2-[4-(benzenesulfonylmethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;[2-[4-(benzenesulfonylmethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 910.91 g/mol, XLogP of 10.97, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonylmethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;[2-[4-(benzenesulfonylmethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 22639166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).