4-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)benzenethiol

C16H5F7S — CID 177164193

IUPAC4-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)benzenethiol
SMILESFc1c(F)c(F)c2c(F)c(-c3ccc(S)cc3)c(F)c(F)c2c1F
InChIInChI=1S/C16H5F7S/c17-10-7(5-1-3-6(24)4-2-5)11(18)12(19)9-8(10)13(20)15(22)16(23)14(9)21/h1-4,24H
InChIKeyLOXWWRRBUATESN-UHFFFAOYSA-N
MW362.27 g/mol
LogP5.77
Rot. Bonds1

About 4-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)benzenethiol

4-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)benzenethiol (PubChem CID 177164193) has the molecular formula C16H5F7S and a molecular weight of 362.27 g/mol. Its IUPAC name is 4-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)benzenethiol.

Molecular Properties

Compound Name4-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)benzenethiol
PubChem CID177164193
Molecular FormulaC16H5F7S
Molecular Weight362.27 g/mol
Exact Mass362.00
IUPAC Name4-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)benzenethiol
SMILESFc1c(F)c(F)c2c(F)c(-c3ccc(S)cc3)c(F)c(F)c2c1F
InChIInChI=1S/C16H5F7S/c17-10-7(5-1-3-6(24)4-2-5)11(18)12(19)9-8(10)13(20)15(22)16(23)14(9)21/h1-4,24H
InChIKeyLOXWWRRBUATESN-UHFFFAOYSA-N
XLogP5.77
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.27
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

9-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-10-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]anthracene
CID 118672915
4-[2,3,5,6,7,8-hexafluoro-4-[2,3,5,6-tetrafluoro-4-(pentafluoro-λ6-sulfanyl)phenoxy]naphthalen-1-yl]benzenethiol
CID 177164144
1,2,3,4,5-pentafluoro-6-[4-(4-phenylphenyl)phenyl]benzene
CID 102031632
1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-(4-methoxyphenyl)phenyl]benzene
CID 102219520
1,2,3,4,5,6,7,8,9,10,11,13,14-tridecafluoro-12-phenylpentaphene
CID 121333824
4-(2,3,4,5,6-pentafluorophenyl)-N,N-diphenylaniline
CID 102107695
1,2,4-trifluoro-5-methyl-3,6-bis(4-methylphenyl)benzene
CID 144582463
1-(4-ethylphenyl)-4-[4-(4-ethylphenyl)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorobenzene
CID 21134485
1-(4-ethenylphenyl)-2,3,4,5,6-pentafluorobenzene
CID 102498267
4-fluorobenzenethiol
CID 158914451
1,2,3,4-tetrafluoro-5,6,7,8-tetraphenylnaphthalene
CID 24827241
1,2,3,4,5,6,8-heptafluoro-7-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]naphthalene
CID 121274455

Frequently Asked Questions

What is the IUPAC name of 4-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)benzenethiol?
The IUPAC name of 4-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)benzenethiol (CID 177164193) is 4-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)benzenethiol.
What is the SMILES notation for 4-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)benzenethiol?
The canonical SMILES for 4-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)benzenethiol is Fc1c(F)c(F)c2c(F)c(-c3ccc(S)cc3)c(F)c(F)c2c1F.
What is the InChIKey of 4-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)benzenethiol?
The InChIKey is LOXWWRRBUATESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H5F7S/c17-10-7(5-1-3-6(24)4-2-5)11(18)12(19)9-8(10)13(20)15(22)16(23)14(9)21/h1-4,24H.
What are the key properties of 4-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)benzenethiol?
4-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)benzenethiol has a molecular weight of 362.27 g/mol, XLogP of 5.77, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)benzenethiol is sourced from PubChem (CID 177164193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).