10-thianthren-5-ium-5-yldec-9-enyl 4-methylbenzenesulfonate tetrafluoroborate

C29H33BF4O3S3 — CID 171622808

IUPAC10-thianthren-5-ium-5-yldec-9-enyl 4-methylbenzenesulfonate tetrafluoroborate
SMILESCc1ccc(S(=O)(=O)OCCCCCCCCC=C[S+]2c3ccccc3Sc3ccccc32)cc1.F[B-](F)(F)F
InChIInChI=1S/C29H33O3S3.BF4/c1-24-18-20-25(21-19-24)35(30,31)32-22-12-6-4-2-3-5-7-13-23-34-28-16-10-8-14-26(28)33-27-15-9-11-17-29(27)34;2-1(3,4)5/h8-11,13-21,23H,2-7,12,22H2,1H3;/q+1;-1
InChIKeyWSKURFUEBQZLML-UHFFFAOYSA-N
MW612.59 g/mol
LogP9.45
Rot. Bonds12

About 10-thianthren-5-ium-5-yldec-9-enyl 4-methylbenzenesulfonate tetrafluoroborate

10-thianthren-5-ium-5-yldec-9-enyl 4-methylbenzenesulfonate tetrafluoroborate (PubChem CID 171622808) has the molecular formula C29H33BF4O3S3 and a molecular weight of 612.59 g/mol. Its IUPAC name is 10-thianthren-5-ium-5-yldec-9-enyl 4-methylbenzenesulfonate tetrafluoroborate.

Molecular Properties

Compound Name10-thianthren-5-ium-5-yldec-9-enyl 4-methylbenzenesulfonate tetrafluoroborate
PubChem CID171622808
Molecular FormulaC29H33BF4O3S3
Molecular Weight612.59 g/mol
Exact Mass612.16
IUPAC Name10-thianthren-5-ium-5-yldec-9-enyl 4-methylbenzenesulfonate tetrafluoroborate
SMILESCc1ccc(S(=O)(=O)OCCCCCCCCC=C[S+]2c3ccccc3Sc3ccccc32)cc1.F[B-](F)(F)F
InChIInChI=1S/C29H33O3S3.BF4/c1-24-18-20-25(21-19-24)35(30,31)32-22-12-6-4-2-3-5-7-13-23-34-28-16-10-8-14-26(28)33-27-15-9-11-17-29(27)34;2-1(3,4)5/h8-11,13-21,23H,2-7,12,22H2,1H3;/q+1;-1
InChIKeyWSKURFUEBQZLML-UHFFFAOYSA-N
XLogP9.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.59
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

16-oxohexadecyl 4-methylbenzenesulfonate
CID 21471213
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 4-methylbenzenesulfonate
CID 14189671
6-[dimethyl(phenyl)silyl]hex-5-enyl 4-methylbenzenesulfonate
CID 135050406
[(E)-5-phenylpent-4-enyl] 4-methylbenzenesulfonate
CID 19837254
CID 59014857
CID 59014857
non-3-enyl 4-methylbenzenesulfonate
CID 73182731
[(Z)-octadec-9-enyl] benzenesulfonate
CID 87391110
methyl 20-(4-methylphenyl)sulfonyloxyicosa-5,8,11,14-tetraenoate
CID 85129707
6-ethenoxyhexyl 4-methylbenzenesulfonate
CID 87605093
trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium
CID 131715731
5-pyrimidin-2-yloxypentyl 4-methylbenzenesulfonate
CID 22675457
8-pyridin-2-yloxyoctyl 4-methylbenzenesulfonate
CID 22675427

Frequently Asked Questions

What is the IUPAC name of 10-thianthren-5-ium-5-yldec-9-enyl 4-methylbenzenesulfonate tetrafluoroborate?
The IUPAC name of 10-thianthren-5-ium-5-yldec-9-enyl 4-methylbenzenesulfonate tetrafluoroborate (CID 171622808) is 10-thianthren-5-ium-5-yldec-9-enyl 4-methylbenzenesulfonate tetrafluoroborate.
What is the SMILES notation for 10-thianthren-5-ium-5-yldec-9-enyl 4-methylbenzenesulfonate tetrafluoroborate?
The canonical SMILES for 10-thianthren-5-ium-5-yldec-9-enyl 4-methylbenzenesulfonate tetrafluoroborate is Cc1ccc(S(=O)(=O)OCCCCCCCCC=C[S+]2c3ccccc3Sc3ccccc32)cc1.F[B-](F)(F)F.
What is the InChIKey of 10-thianthren-5-ium-5-yldec-9-enyl 4-methylbenzenesulfonate tetrafluoroborate?
The InChIKey is WSKURFUEBQZLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33O3S3.BF4/c1-24-18-20-25(21-19-24)35(30,31)32-22-12-6-4-2-3-5-7-13-23-34-28-16-10-8-14-26(28)33-27-15-9-11-17-29(27)34;2-1(3,4)5/h8-11,13-21,23H,2-7,12,22H2,1H3;/q+1;-1.
What are the key properties of 10-thianthren-5-ium-5-yldec-9-enyl 4-methylbenzenesulfonate tetrafluoroborate?
10-thianthren-5-ium-5-yldec-9-enyl 4-methylbenzenesulfonate tetrafluoroborate has a molecular weight of 612.59 g/mol, XLogP of 9.45, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-thianthren-5-ium-5-yldec-9-enyl 4-methylbenzenesulfonate tetrafluoroborate is sourced from PubChem (CID 171622808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).