2,3-bis(4-octoxyphenyl)benzenethiol;1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonic acid

C38H48F8O8S3 — CID 87524894

IUPAC2,3-bis(4-octoxyphenyl)benzenethiol;1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonic acid
SMILESCCCCCCCCOc1ccc(-c2cccc(S)c2-c2ccc(OCCCCCCCC)cc2)cc1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C34H46O2S.C4H2F8O6S2/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;5-1(6,3(9,10)19(13,14)15)2(7,8)4(11,12)20(16,17)18/h15-25,37H,3-14,26-27H2,1-2H3;(H,13,14,15)(H,16,17,18)
InChIKeyZLWDMUKHOLGMMY-UHFFFAOYSA-N
MW880.98 g/mol
LogP12.01
Rot. Bonds23

About 2,3-bis(4-octoxyphenyl)benzenethiol;1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonic acid

2,3-bis(4-octoxyphenyl)benzenethiol;1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonic acid (PubChem CID 87524894) has the molecular formula C38H48F8O8S3 and a molecular weight of 880.98 g/mol. Its IUPAC name is 2,3-bis(4-octoxyphenyl)benzenethiol;1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonic acid.

Molecular Properties

Compound Name2,3-bis(4-octoxyphenyl)benzenethiol;1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonic acid
PubChem CID87524894
Molecular FormulaC38H48F8O8S3
Molecular Weight880.98 g/mol
Exact Mass880.24
IUPAC Name2,3-bis(4-octoxyphenyl)benzenethiol;1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonic acid
SMILESCCCCCCCCOc1ccc(-c2cccc(S)c2-c2ccc(OCCCCCCCC)cc2)cc1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C34H46O2S.C4H2F8O6S2/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;5-1(6,3(9,10)19(13,14)15)2(7,8)4(11,12)20(16,17)18/h15-25,37H,3-14,26-27H2,1-2H3;(H,13,14,15)(H,16,17,18)
InChIKeyZLWDMUKHOLGMMY-UHFFFAOYSA-N
XLogP12.01
TPSA127.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.98
LogP ≤ 512.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(4-octoxyphenyl)benzenethiol;1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonic acid?
The IUPAC name of 2,3-bis(4-octoxyphenyl)benzenethiol;1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonic acid (CID 87524894) is 2,3-bis(4-octoxyphenyl)benzenethiol;1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonic acid.
What is the SMILES notation for 2,3-bis(4-octoxyphenyl)benzenethiol;1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonic acid?
The canonical SMILES for 2,3-bis(4-octoxyphenyl)benzenethiol;1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonic acid is CCCCCCCCOc1ccc(-c2cccc(S)c2-c2ccc(OCCCCCCCC)cc2)cc1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2,3-bis(4-octoxyphenyl)benzenethiol;1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonic acid?
The InChIKey is ZLWDMUKHOLGMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46O2S.C4H2F8O6S2/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;5-1(6,3(9,10)19(13,14)15)2(7,8)4(11,12)20(16,17)18/h15-25,37H,3-14,26-27H2,1-2H3;(H,13,14,15)(H,16,17,18).
What are the key properties of 2,3-bis(4-octoxyphenyl)benzenethiol;1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonic acid?
2,3-bis(4-octoxyphenyl)benzenethiol;1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonic acid has a molecular weight of 880.98 g/mol, XLogP of 12.01, 23 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-octoxyphenyl)benzenethiol;1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonic acid is sourced from PubChem (CID 87524894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).