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

C37H48F6O8S3 — CID 87524418

IUPAC2,3-bis(4-octoxyphenyl)benzenethiol;1,1,2,2,3,3-hexafluoropropane-1,3-disulfonic acid
SMILESCCCCCCCCOc1ccc(-c2cccc(S)c2-c2ccc(OCCCCCCCC)cc2)cc1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C34H46O2S.C3H2F6O6S2/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;4-1(5,2(6,7)16(10,11)12)3(8,9)17(13,14)15/h15-25,37H,3-14,26-27H2,1-2H3;(H,10,11,12)(H,13,14,15)
InChIKeySIABGAXNESOAMK-UHFFFAOYSA-N
MW830.97 g/mol
LogP11.37
Rot. Bonds22

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

2,3-bis(4-octoxyphenyl)benzenethiol;1,1,2,2,3,3-hexafluoropropane-1,3-disulfonic acid (PubChem CID 87524418) has the molecular formula C37H48F6O8S3 and a molecular weight of 830.97 g/mol. Its IUPAC name is 2,3-bis(4-octoxyphenyl)benzenethiol;1,1,2,2,3,3-hexafluoropropane-1,3-disulfonic acid.

Molecular Properties

Compound Name2,3-bis(4-octoxyphenyl)benzenethiol;1,1,2,2,3,3-hexafluoropropane-1,3-disulfonic acid
PubChem CID87524418
Molecular FormulaC37H48F6O8S3
Molecular Weight830.97 g/mol
Exact Mass830.24
IUPAC Name2,3-bis(4-octoxyphenyl)benzenethiol;1,1,2,2,3,3-hexafluoropropane-1,3-disulfonic acid
SMILESCCCCCCCCOc1ccc(-c2cccc(S)c2-c2ccc(OCCCCCCCC)cc2)cc1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C34H46O2S.C3H2F6O6S2/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;4-1(5,2(6,7)16(10,11)12)3(8,9)17(13,14)15/h15-25,37H,3-14,26-27H2,1-2H3;(H,10,11,12)(H,13,14,15)
InChIKeySIABGAXNESOAMK-UHFFFAOYSA-N
XLogP11.37
TPSA127.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.97
LogP ≤ 511.37
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-hexafluoropropane-1,3-disulfonic acid?
The IUPAC name of 2,3-bis(4-octoxyphenyl)benzenethiol;1,1,2,2,3,3-hexafluoropropane-1,3-disulfonic acid (CID 87524418) is 2,3-bis(4-octoxyphenyl)benzenethiol;1,1,2,2,3,3-hexafluoropropane-1,3-disulfonic acid.
What is the SMILES notation for 2,3-bis(4-octoxyphenyl)benzenethiol;1,1,2,2,3,3-hexafluoropropane-1,3-disulfonic acid?
The canonical SMILES for 2,3-bis(4-octoxyphenyl)benzenethiol;1,1,2,2,3,3-hexafluoropropane-1,3-disulfonic acid is CCCCCCCCOc1ccc(-c2cccc(S)c2-c2ccc(OCCCCCCCC)cc2)cc1.O=S(=O)(O)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-hexafluoropropane-1,3-disulfonic acid?
The InChIKey is SIABGAXNESOAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46O2S.C3H2F6O6S2/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;4-1(5,2(6,7)16(10,11)12)3(8,9)17(13,14)15/h15-25,37H,3-14,26-27H2,1-2H3;(H,10,11,12)(H,13,14,15).
What are the key properties of 2,3-bis(4-octoxyphenyl)benzenethiol;1,1,2,2,3,3-hexafluoropropane-1,3-disulfonic acid?
2,3-bis(4-octoxyphenyl)benzenethiol;1,1,2,2,3,3-hexafluoropropane-1,3-disulfonic acid has a molecular weight of 830.97 g/mol, XLogP of 11.37, 22 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-hexafluoropropane-1,3-disulfonic acid is sourced from PubChem (CID 87524418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).