2,3-bis(4-octoxyphenyl)benzenethiol;trifluoromethanesulfonic acid

C35H47F3O5S2 — CID 173109220

IUPAC2,3-bis(4-octoxyphenyl)benzenethiol;trifluoromethanesulfonic acid
SMILESCCCCCCCCOc1ccc(-c2cccc(S)c2-c2ccc(OCCCCCCCC)cc2)cc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C34H46O2S.CHF3O3S/c1-3-5-7-9-11-13-26-35-30-22-18-28(19-23-30)32-16-15-17-33(37)34(32)29-20-24-31(25-21-29)36-27-14-12-10-8-6-4-2;2-1(3,4)8(5,6)7/h15-25,37H,3-14,26-27H2,1-2H3;(H,5,6,7)
InChIKeyTYOLSJVDPGCZOV-UHFFFAOYSA-N
MW668.88 g/mol
LogP11.18
Rot. Bonds18

About 2,3-bis(4-octoxyphenyl)benzenethiol;trifluoromethanesulfonic acid

2,3-bis(4-octoxyphenyl)benzenethiol;trifluoromethanesulfonic acid (PubChem CID 173109220) has the molecular formula C35H47F3O5S2 and a molecular weight of 668.88 g/mol. Its IUPAC name is 2,3-bis(4-octoxyphenyl)benzenethiol;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2,3-bis(4-octoxyphenyl)benzenethiol;trifluoromethanesulfonic acid
PubChem CID173109220
Molecular FormulaC35H47F3O5S2
Molecular Weight668.88 g/mol
Exact Mass668.28
IUPAC Name2,3-bis(4-octoxyphenyl)benzenethiol;trifluoromethanesulfonic acid
SMILESCCCCCCCCOc1ccc(-c2cccc(S)c2-c2ccc(OCCCCCCCC)cc2)cc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C34H46O2S.CHF3O3S/c1-3-5-7-9-11-13-26-35-30-22-18-28(19-23-30)32-16-15-17-33(37)34(32)29-20-24-31(25-21-29)36-27-14-12-10-8-6-4-2;2-1(3,4)8(5,6)7/h15-25,37H,3-14,26-27H2,1-2H3;(H,5,6,7)
InChIKeyTYOLSJVDPGCZOV-UHFFFAOYSA-N
XLogP11.18
TPSA72.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.88
LogP ≤ 511.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2,3-bis(4-butoxyphenyl)benzenethiol;1,1,2,3,3,3-hexafluoropropane-1-sulfonic acid
CID 173271696
[2,3-bis(4-octoxyphenyl)phenyl] trifluoromethanesulfonate
CID 87567544
tert-butyl 2-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-sulfanylphenyl]phenoxy]acetate;trifluoromethanesulfonic acid
CID 173327690
4-[2-(4-octoxyphenyl)phenyl]benzoic acid
CID 131719004
(4-decoxyphenyl)-phenylphosphane;trifluoromethanesulfonic acid
CID 162622791
3-hexyl-2-(4-hexylsulfanylphenyl)benzenethiol;trifluoromethanesulfonic acid
CID 173291092
1-octoxy-3-(4-octoxyphenyl)-4-phenyl-2-(trifluoromethyl)benzene
CID 67844342
1,1,1-trifluorodecan-2-yl 4-[2-(4-octoxyphenyl)phenyl]benzoate
CID 139607785
2,4-bis(4-hexadecoxyphenyl)benzenethiol
CID 139838134
3-(4-hexoxyphenyl)-4-(4-octoxyphenyl)benzoic acid
CID 154106554
2-(4-decoxyphenyl)benzoic acid
CID 19898368
1-pentoxy-4-(trifluoromethylsulfonyl)benzene
CID 121373523

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(4-octoxyphenyl)benzenethiol;trifluoromethanesulfonic acid?
The IUPAC name of 2,3-bis(4-octoxyphenyl)benzenethiol;trifluoromethanesulfonic acid (CID 173109220) is 2,3-bis(4-octoxyphenyl)benzenethiol;trifluoromethanesulfonic acid.
What is the SMILES notation for 2,3-bis(4-octoxyphenyl)benzenethiol;trifluoromethanesulfonic acid?
The canonical SMILES for 2,3-bis(4-octoxyphenyl)benzenethiol;trifluoromethanesulfonic acid is CCCCCCCCOc1ccc(-c2cccc(S)c2-c2ccc(OCCCCCCCC)cc2)cc1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 2,3-bis(4-octoxyphenyl)benzenethiol;trifluoromethanesulfonic acid?
The InChIKey is TYOLSJVDPGCZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46O2S.CHF3O3S/c1-3-5-7-9-11-13-26-35-30-22-18-28(19-23-30)32-16-15-17-33(37)34(32)29-20-24-31(25-21-29)36-27-14-12-10-8-6-4-2;2-1(3,4)8(5,6)7/h15-25,37H,3-14,26-27H2,1-2H3;(H,5,6,7).
What are the key properties of 2,3-bis(4-octoxyphenyl)benzenethiol;trifluoromethanesulfonic acid?
2,3-bis(4-octoxyphenyl)benzenethiol;trifluoromethanesulfonic acid has a molecular weight of 668.88 g/mol, XLogP of 11.18, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-octoxyphenyl)benzenethiol;trifluoromethanesulfonic acid is sourced from PubChem (CID 173109220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).