1-dodecyl-4-tetradecylsulfonylbenzene

C32H58O2S — CID 173458099

IUPAC1-dodecyl-4-tetradecylsulfonylbenzene
SMILESCCCCCCCCCCCCCCS(=O)(=O)c1ccc(CCCCCCCCCCCC)cc1
InChIInChI=1S/C32H58O2S/c1-3-5-7-9-11-13-15-16-18-20-22-24-30-35(33,34)32-28-26-31(27-29-32)25-23-21-19-17-14-12-10-8-6-4-2/h26-29H,3-25,30H2,1-2H3
InChIKeyXYBBFZYENAQPSV-UHFFFAOYSA-N
MW506.88 g/mol
LogP10.62
Rot. Bonds25

About 1-dodecyl-4-tetradecylsulfonylbenzene

1-dodecyl-4-tetradecylsulfonylbenzene (PubChem CID 173458099) has the molecular formula C32H58O2S and a molecular weight of 506.88 g/mol. Its IUPAC name is 1-dodecyl-4-tetradecylsulfonylbenzene.

Molecular Properties

Compound Name1-dodecyl-4-tetradecylsulfonylbenzene
PubChem CID173458099
Molecular FormulaC32H58O2S
Molecular Weight506.88 g/mol
Exact Mass506.42
IUPAC Name1-dodecyl-4-tetradecylsulfonylbenzene
SMILESCCCCCCCCCCCCCCS(=O)(=O)c1ccc(CCCCCCCCCCCC)cc1
InChIInChI=1S/C32H58O2S/c1-3-5-7-9-11-13-15-16-18-20-22-24-30-35(33,34)32-28-26-31(27-29-32)25-23-21-19-17-14-12-10-8-6-4-2/h26-29H,3-25,30H2,1-2H3
InChIKeyXYBBFZYENAQPSV-UHFFFAOYSA-N
XLogP10.62
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.88
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-4-octylsulfonylbenzene
CID 123657292
4-icosylbenzenesulfonate
CID 59513322
4-hexadecylsulfonylbenzenesulfonate
CID 4569543
4-nonylbenzenesulfonate
CID 15764481
1-dodecyl-4-(3-methyltridecylsulfonyl)benzene
CID 173458104
1-pentylsulfonyl-4-(4-pentylsulfonylphenyl)benzene
CID 160503976
1-(4-heptylsulfonylphenyl)propan-2-one
CID 70528394
potassium 4-pentacosylbenzenesulfonate
CID 101306299
barium(2+);bis(4-pentacosylbenzenesulfonate)
CID 101306304
sodium 4-pentatetracontylbenzenesulfonate
CID 101306653
zinc bis(4-undecylbenzenesulfonate)
CID 101317785
4-octatriacontylbenzenesulfonic acid
CID 101306527

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-4-tetradecylsulfonylbenzene?
The IUPAC name of 1-dodecyl-4-tetradecylsulfonylbenzene (CID 173458099) is 1-dodecyl-4-tetradecylsulfonylbenzene.
What is the SMILES notation for 1-dodecyl-4-tetradecylsulfonylbenzene?
The canonical SMILES for 1-dodecyl-4-tetradecylsulfonylbenzene is CCCCCCCCCCCCCCS(=O)(=O)c1ccc(CCCCCCCCCCCC)cc1.
What is the InChIKey of 1-dodecyl-4-tetradecylsulfonylbenzene?
The InChIKey is XYBBFZYENAQPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58O2S/c1-3-5-7-9-11-13-15-16-18-20-22-24-30-35(33,34)32-28-26-31(27-29-32)25-23-21-19-17-14-12-10-8-6-4-2/h26-29H,3-25,30H2,1-2H3.
What are the key properties of 1-dodecyl-4-tetradecylsulfonylbenzene?
1-dodecyl-4-tetradecylsulfonylbenzene has a molecular weight of 506.88 g/mol, XLogP of 10.62, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-4-tetradecylsulfonylbenzene is sourced from PubChem (CID 173458099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).