phenylsulfanylbenzene;(4-phenylsulfanylphenyl) octane-1-sulfonate

C32H36O3S3 — CID 87453116

IUPACphenylsulfanylbenzene;(4-phenylsulfanylphenyl) octane-1-sulfonate
SMILESCCCCCCCCS(=O)(=O)Oc1ccc(Sc2ccccc2)cc1.c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C20H26O3S2.C12H10S/c1-2-3-4-5-6-10-17-25(21,22)23-18-13-15-20(16-14-18)24-19-11-8-7-9-12-19;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h7-9,11-16H,2-6,10,17H2,1H3;1-10H
InChIKeyDYFMWHAQPAERIU-UHFFFAOYSA-N
MW564.84 g/mol
LogP9.74
Rot. Bonds13

About phenylsulfanylbenzene;(4-phenylsulfanylphenyl) octane-1-sulfonate

phenylsulfanylbenzene;(4-phenylsulfanylphenyl) octane-1-sulfonate (PubChem CID 87453116) has the molecular formula C32H36O3S3 and a molecular weight of 564.84 g/mol. Its IUPAC name is phenylsulfanylbenzene;(4-phenylsulfanylphenyl) octane-1-sulfonate.

Molecular Properties

Compound Namephenylsulfanylbenzene;(4-phenylsulfanylphenyl) octane-1-sulfonate
PubChem CID87453116
Molecular FormulaC32H36O3S3
Molecular Weight564.84 g/mol
Exact Mass564.18
IUPAC Namephenylsulfanylbenzene;(4-phenylsulfanylphenyl) octane-1-sulfonate
SMILESCCCCCCCCS(=O)(=O)Oc1ccc(Sc2ccccc2)cc1.c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C20H26O3S2.C12H10S/c1-2-3-4-5-6-10-17-25(21,22)23-18-13-15-20(16-14-18)24-19-11-8-7-9-12-19;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h7-9,11-16H,2-6,10,17H2,1H3;1-10H
InChIKeyDYFMWHAQPAERIU-UHFFFAOYSA-N
XLogP9.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.84
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

phenyl dodecane-1-sulfonate;titanium
CID 174899934
[4-[N-methyl-4-(N-methylanilino)anilino]phenyl] octane-1-sulfonate
CID 19763206
(4-methylphenyl) decane-1-sulfonate
CID 87380183
sodium;hydride;oxirane;phenyl dodecane-1-sulfonate
CID 174794479
phenyl 3-methyldodecane-1-sulfonate
CID 57290544
(4-phenylsulfanylphenyl) octanoate
CID 173421356
[3,5-bis(phenoxymethyl)phenyl] hexadecane-1-sulfonate
CID 101019941
thiophen-3-yl pentane-1-sulfonate
CID 57118386
sodium;hydride;phenyl propane-1-sulfonate
CID 174291671
dodecyl benzenesulfonate;phenylsulfanylbenzene
CID 172842566
pentylsulfonylsulfanylbenzene
CID 12696096
diphenyl ethane-1,2-disulfonate
CID 4219954

Frequently Asked Questions

What is the IUPAC name of phenylsulfanylbenzene;(4-phenylsulfanylphenyl) octane-1-sulfonate?
The IUPAC name of phenylsulfanylbenzene;(4-phenylsulfanylphenyl) octane-1-sulfonate (CID 87453116) is phenylsulfanylbenzene;(4-phenylsulfanylphenyl) octane-1-sulfonate.
What is the SMILES notation for phenylsulfanylbenzene;(4-phenylsulfanylphenyl) octane-1-sulfonate?
The canonical SMILES for phenylsulfanylbenzene;(4-phenylsulfanylphenyl) octane-1-sulfonate is CCCCCCCCS(=O)(=O)Oc1ccc(Sc2ccccc2)cc1.c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of phenylsulfanylbenzene;(4-phenylsulfanylphenyl) octane-1-sulfonate?
The InChIKey is DYFMWHAQPAERIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3S2.C12H10S/c1-2-3-4-5-6-10-17-25(21,22)23-18-13-15-20(16-14-18)24-19-11-8-7-9-12-19;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h7-9,11-16H,2-6,10,17H2,1H3;1-10H.
What are the key properties of phenylsulfanylbenzene;(4-phenylsulfanylphenyl) octane-1-sulfonate?
phenylsulfanylbenzene;(4-phenylsulfanylphenyl) octane-1-sulfonate has a molecular weight of 564.84 g/mol, XLogP of 9.74, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenylsulfanylbenzene;(4-phenylsulfanylphenyl) octane-1-sulfonate is sourced from PubChem (CID 87453116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).