2,3-bis(4-butoxyphenyl)benzenethiol;1,1,2,3,3,3-hexafluoropropane-1-sulfonic acid

C29H32F6O5S2 — CID 173271696

IUPAC2,3-bis(4-butoxyphenyl)benzenethiol;1,1,2,3,3,3-hexafluoropropane-1-sulfonic acid
SMILESCCCCOc1ccc(-c2cccc(S)c2-c2ccc(OCCCC)cc2)cc1.O=S(=O)(O)C(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C26H30O2S.C3H2F6O3S/c1-3-5-18-27-22-14-10-20(11-15-22)24-8-7-9-25(29)26(24)21-12-16-23(17-13-21)28-19-6-4-2;4-1(2(5,6)7)3(8,9)13(10,11)12/h7-17,29H,3-6,18-19H2,1-2H3;1H,(H,10,11,12)
InChIKeyGOGGKWOZCFNBMW-UHFFFAOYSA-N
MW638.69 g/mol
LogP9.03
Rot. Bonds12

About 2,3-bis(4-butoxyphenyl)benzenethiol;1,1,2,3,3,3-hexafluoropropane-1-sulfonic acid

2,3-bis(4-butoxyphenyl)benzenethiol;1,1,2,3,3,3-hexafluoropropane-1-sulfonic acid (PubChem CID 173271696) has the molecular formula C29H32F6O5S2 and a molecular weight of 638.69 g/mol. Its IUPAC name is 2,3-bis(4-butoxyphenyl)benzenethiol;1,1,2,3,3,3-hexafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2,3-bis(4-butoxyphenyl)benzenethiol;1,1,2,3,3,3-hexafluoropropane-1-sulfonic acid
PubChem CID173271696
Molecular FormulaC29H32F6O5S2
Molecular Weight638.69 g/mol
Exact Mass638.16
IUPAC Name2,3-bis(4-butoxyphenyl)benzenethiol;1,1,2,3,3,3-hexafluoropropane-1-sulfonic acid
SMILESCCCCOc1ccc(-c2cccc(S)c2-c2ccc(OCCCC)cc2)cc1.O=S(=O)(O)C(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C26H30O2S.C3H2F6O3S/c1-3-5-18-27-22-14-10-20(11-15-22)24-8-7-9-25(29)26(24)21-12-16-23(17-13-21)28-19-6-4-2;4-1(2(5,6)7)3(8,9)13(10,11)12/h7-17,29H,3-6,18-19H2,1-2H3;1H,(H,10,11,12)
InChIKeyGOGGKWOZCFNBMW-UHFFFAOYSA-N
XLogP9.03
TPSA72.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.69
LogP ≤ 59.03
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'}

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Related Compounds

2,3-bis(4-octoxyphenyl)benzenethiol;trifluoromethanesulfonic acid
CID 173109220
tert-butyl 2-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-sulfanylphenyl]phenoxy]acetate;trifluoromethanesulfonic acid
CID 173327690
[2,3-bis(4-octoxyphenyl)phenyl] trifluoromethanesulfonate
CID 87567544
4-[2-(4-octoxyphenyl)phenyl]benzoic acid
CID 131719004
1,1,1-trifluorodecan-2-yl 4-[2-(4-octoxyphenyl)phenyl]benzoate
CID 139607785
2-(4-butoxyphenyl)-1,3-difluorobenzene
CID 59931484
3-hexyl-2-(4-hexylsulfanylphenyl)benzenethiol;trifluoromethanesulfonic acid
CID 173291092
1-butoxy-4-[2-[4-(1-butoxyethyl)phenyl]phenyl]benzene
CID 139693754
1-octoxy-3-(4-octoxyphenyl)-4-phenyl-2-(trifluoromethyl)benzene
CID 67844342
3-(4-hexoxyphenyl)-4-(4-octoxyphenyl)benzoic acid
CID 154106554
(4-decoxyphenyl)-phenylphosphane;trifluoromethanesulfonic acid
CID 162622791
1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl acetate
CID 139643909

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(4-butoxyphenyl)benzenethiol;1,1,2,3,3,3-hexafluoropropane-1-sulfonic acid?
The IUPAC name of 2,3-bis(4-butoxyphenyl)benzenethiol;1,1,2,3,3,3-hexafluoropropane-1-sulfonic acid (CID 173271696) is 2,3-bis(4-butoxyphenyl)benzenethiol;1,1,2,3,3,3-hexafluoropropane-1-sulfonic acid.
What is the SMILES notation for 2,3-bis(4-butoxyphenyl)benzenethiol;1,1,2,3,3,3-hexafluoropropane-1-sulfonic acid?
The canonical SMILES for 2,3-bis(4-butoxyphenyl)benzenethiol;1,1,2,3,3,3-hexafluoropropane-1-sulfonic acid is CCCCOc1ccc(-c2cccc(S)c2-c2ccc(OCCCC)cc2)cc1.O=S(=O)(O)C(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 2,3-bis(4-butoxyphenyl)benzenethiol;1,1,2,3,3,3-hexafluoropropane-1-sulfonic acid?
The InChIKey is GOGGKWOZCFNBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O2S.C3H2F6O3S/c1-3-5-18-27-22-14-10-20(11-15-22)24-8-7-9-25(29)26(24)21-12-16-23(17-13-21)28-19-6-4-2;4-1(2(5,6)7)3(8,9)13(10,11)12/h7-17,29H,3-6,18-19H2,1-2H3;1H,(H,10,11,12).
What are the key properties of 2,3-bis(4-butoxyphenyl)benzenethiol;1,1,2,3,3,3-hexafluoropropane-1-sulfonic acid?
2,3-bis(4-butoxyphenyl)benzenethiol;1,1,2,3,3,3-hexafluoropropane-1-sulfonic acid has a molecular weight of 638.69 g/mol, XLogP of 9.03, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-butoxyphenyl)benzenethiol;1,1,2,3,3,3-hexafluoropropane-1-sulfonic acid is sourced from PubChem (CID 173271696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).