tert-butyl-[6-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]hexan-2-yloxy]-dimethylsilane

C27H37ClF2O4SSi — CID 151465022

IUPACtert-butyl-[6-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]hexan-2-yloxy]-dimethylsilane
SMILESCC(CCCCC1COc2c(F)ccc(F)c2C1S(=O)(=O)c1ccc(Cl)cc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H37ClF2O4SSi/c1-18(34-36(5,6)27(2,3)4)9-7-8-10-19-17-33-25-23(30)16-15-22(29)24(25)26(19)35(31,32)21-13-11-20(28)12-14-21/h11-16,18-19,26H,7-10,17H2,1-6H3
InChIKeyPJGKYMUXAAEEQK-UHFFFAOYSA-N
MW559.19 g/mol
LogP8.11
Rot. Bonds9

About tert-butyl-[6-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]hexan-2-yloxy]-dimethylsilane

tert-butyl-[6-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]hexan-2-yloxy]-dimethylsilane (PubChem CID 151465022) has the molecular formula C27H37ClF2O4SSi and a molecular weight of 559.19 g/mol. Its IUPAC name is tert-butyl-[6-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]hexan-2-yloxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[6-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]hexan-2-yloxy]-dimethylsilane
PubChem CID151465022
Molecular FormulaC27H37ClF2O4SSi
Molecular Weight559.19 g/mol
Exact Mass558.18
IUPAC Nametert-butyl-[6-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]hexan-2-yloxy]-dimethylsilane
SMILESCC(CCCCC1COc2c(F)ccc(F)c2C1S(=O)(=O)c1ccc(Cl)cc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H37ClF2O4SSi/c1-18(34-36(5,6)27(2,3)4)9-7-8-10-19-17-33-25-23(30)16-15-22(29)24(25)26(19)35(31,32)21-13-11-20(28)12-14-21/h11-16,18-19,26H,7-10,17H2,1-6H3
InChIKeyPJGKYMUXAAEEQK-UHFFFAOYSA-N
XLogP8.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.19
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[6-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]hexan-2-yloxy]-dimethylsilane?
The IUPAC name of tert-butyl-[6-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]hexan-2-yloxy]-dimethylsilane (CID 151465022) is tert-butyl-[6-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]hexan-2-yloxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[6-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]hexan-2-yloxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[6-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]hexan-2-yloxy]-dimethylsilane is CC(CCCCC1COc2c(F)ccc(F)c2C1S(=O)(=O)c1ccc(Cl)cc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[6-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]hexan-2-yloxy]-dimethylsilane?
The InChIKey is PJGKYMUXAAEEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClF2O4SSi/c1-18(34-36(5,6)27(2,3)4)9-7-8-10-19-17-33-25-23(30)16-15-22(29)24(25)26(19)35(31,32)21-13-11-20(28)12-14-21/h11-16,18-19,26H,7-10,17H2,1-6H3.
What are the key properties of tert-butyl-[6-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]hexan-2-yloxy]-dimethylsilane?
tert-butyl-[6-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]hexan-2-yloxy]-dimethylsilane has a molecular weight of 559.19 g/mol, XLogP of 8.11, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[6-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]hexan-2-yloxy]-dimethylsilane is sourced from PubChem (CID 151465022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).