1-chloro-4-[9-(4-chlorophenyl)sulfanyl-1,1,2,9,10,10-hexafluorodecan-2-yl]sulfanylbenzene

C22H22Cl2F6S2 — CID 101365213

IUPAC1-chloro-4-[9-(4-chlorophenyl)sulfanyl-1,1,2,9,10,10-hexafluorodecan-2-yl]sulfanylbenzene
SMILESFC(F)C(F)(CCCCCCC(F)(Sc1ccc(Cl)cc1)C(F)F)Sc1ccc(Cl)cc1
InChIInChI=1S/C22H22Cl2F6S2/c23-15-5-9-17(10-6-15)31-21(29,19(25)26)13-3-1-2-4-14-22(30,20(27)28)32-18-11-7-16(24)8-12-18/h5-12,19-20H,1-4,13-14H2
InChIKeyXQWGOAPMPWYKKJ-UHFFFAOYSA-N
MW535.45 g/mol
LogP10.08
Rot. Bonds13

About 1-chloro-4-[9-(4-chlorophenyl)sulfanyl-1,1,2,9,10,10-hexafluorodecan-2-yl]sulfanylbenzene

1-chloro-4-[9-(4-chlorophenyl)sulfanyl-1,1,2,9,10,10-hexafluorodecan-2-yl]sulfanylbenzene (PubChem CID 101365213) has the molecular formula C22H22Cl2F6S2 and a molecular weight of 535.45 g/mol. Its IUPAC name is 1-chloro-4-[9-(4-chlorophenyl)sulfanyl-1,1,2,9,10,10-hexafluorodecan-2-yl]sulfanylbenzene.

Molecular Properties

Compound Name1-chloro-4-[9-(4-chlorophenyl)sulfanyl-1,1,2,9,10,10-hexafluorodecan-2-yl]sulfanylbenzene
PubChem CID101365213
Molecular FormulaC22H22Cl2F6S2
Molecular Weight535.45 g/mol
Exact Mass534.04
IUPAC Name1-chloro-4-[9-(4-chlorophenyl)sulfanyl-1,1,2,9,10,10-hexafluorodecan-2-yl]sulfanylbenzene
SMILESFC(F)C(F)(CCCCCCC(F)(Sc1ccc(Cl)cc1)C(F)F)Sc1ccc(Cl)cc1
InChIInChI=1S/C22H22Cl2F6S2/c23-15-5-9-17(10-6-15)31-21(29,19(25)26)13-3-1-2-4-14-22(30,20(27)28)32-18-11-7-16(24)8-12-18/h5-12,19-20H,1-4,13-14H2
InChIKeyXQWGOAPMPWYKKJ-UHFFFAOYSA-N
XLogP10.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.45
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-chloro-4-(4,4,4-trifluorobutylsulfanylmethyl)benzene
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(4-chlorophenyl) thiohypobromite
CID 12623145
1-chloro-4-[3-(4-chlorophenyl)sulfanylpropylsulfanyl]benzene
CID 12836424
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CID 170888708
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CID 174810562
1-(4-chlorophenyl)-2,2,3,3-tetrafluoropropan-1-ol
CID 54771882
1-(1-bromo-2,2,3,3-tetrafluoropropyl)-4-chlorobenzene
CID 79660642
1-chloro-4-(5-chloropentylsulfanyl)benzene
CID 43348477
1-(trifluoromethylsulfanyl)-4-(3,3,3-trifluoropropylsulfanylmethyl)benzene
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1,1-difluoroheptylsulfanylbenzene
CID 145149391

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[9-(4-chlorophenyl)sulfanyl-1,1,2,9,10,10-hexafluorodecan-2-yl]sulfanylbenzene?
The IUPAC name of 1-chloro-4-[9-(4-chlorophenyl)sulfanyl-1,1,2,9,10,10-hexafluorodecan-2-yl]sulfanylbenzene (CID 101365213) is 1-chloro-4-[9-(4-chlorophenyl)sulfanyl-1,1,2,9,10,10-hexafluorodecan-2-yl]sulfanylbenzene.
What is the SMILES notation for 1-chloro-4-[9-(4-chlorophenyl)sulfanyl-1,1,2,9,10,10-hexafluorodecan-2-yl]sulfanylbenzene?
The canonical SMILES for 1-chloro-4-[9-(4-chlorophenyl)sulfanyl-1,1,2,9,10,10-hexafluorodecan-2-yl]sulfanylbenzene is FC(F)C(F)(CCCCCCC(F)(Sc1ccc(Cl)cc1)C(F)F)Sc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[9-(4-chlorophenyl)sulfanyl-1,1,2,9,10,10-hexafluorodecan-2-yl]sulfanylbenzene?
The InChIKey is XQWGOAPMPWYKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2F6S2/c23-15-5-9-17(10-6-15)31-21(29,19(25)26)13-3-1-2-4-14-22(30,20(27)28)32-18-11-7-16(24)8-12-18/h5-12,19-20H,1-4,13-14H2.
What are the key properties of 1-chloro-4-[9-(4-chlorophenyl)sulfanyl-1,1,2,9,10,10-hexafluorodecan-2-yl]sulfanylbenzene?
1-chloro-4-[9-(4-chlorophenyl)sulfanyl-1,1,2,9,10,10-hexafluorodecan-2-yl]sulfanylbenzene has a molecular weight of 535.45 g/mol, XLogP of 10.08, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[9-(4-chlorophenyl)sulfanyl-1,1,2,9,10,10-hexafluorodecan-2-yl]sulfanylbenzene is sourced from PubChem (CID 101365213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).