1-dodecyl-4-(3-methyltridecylsulfonyl)benzene

C32H58O2S — CID 173458104

IUPAC1-dodecyl-4-(3-methyltridecylsulfonyl)benzene
SMILESCCCCCCCCCCCCc1ccc(S(=O)(=O)CCC(C)CCCCCCCCCC)cc1
InChIInChI=1S/C32H58O2S/c1-4-6-8-10-12-14-15-17-19-21-23-31-24-26-32(27-25-31)35(33,34)29-28-30(3)22-20-18-16-13-11-9-7-5-2/h24-27,30H,4-23,28-29H2,1-3H3
InChIKeyYERKNMIDPYFWEB-UHFFFAOYSA-N
MW506.88 g/mol
LogP10.48
Rot. Bonds24

About 1-dodecyl-4-(3-methyltridecylsulfonyl)benzene

1-dodecyl-4-(3-methyltridecylsulfonyl)benzene (PubChem CID 173458104) has the molecular formula C32H58O2S and a molecular weight of 506.88 g/mol. Its IUPAC name is 1-dodecyl-4-(3-methyltridecylsulfonyl)benzene.

Molecular Properties

Compound Name1-dodecyl-4-(3-methyltridecylsulfonyl)benzene
PubChem CID173458104
Molecular FormulaC32H58O2S
Molecular Weight506.88 g/mol
Exact Mass506.42
IUPAC Name1-dodecyl-4-(3-methyltridecylsulfonyl)benzene
SMILESCCCCCCCCCCCCc1ccc(S(=O)(=O)CCC(C)CCCCCCCCCC)cc1
InChIInChI=1S/C32H58O2S/c1-4-6-8-10-12-14-15-17-19-21-23-31-24-26-32(27-25-31)35(33,34)29-28-30(3)22-20-18-16-13-11-9-7-5-2/h24-27,30H,4-23,28-29H2,1-3H3
InChIKeyYERKNMIDPYFWEB-UHFFFAOYSA-N
XLogP10.48
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.88
LogP ≤ 510.48
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-dodecyl-4-tetradecylsulfonylbenzene
CID 173458099
1-methyl-4-(3-methylheptylsulfonyl)benzene
CID 131995099
[(4S)-4-methyloctadecyl]sulfonylbenzene
CID 10645166
[(9S)-9-methyltridecyl]sulfonylbenzene
CID 11110546
4-nonylbenzenesulfonate
CID 15764481
4-icosylbenzenesulfonate
CID 59513322
1-(8-methylnonyl)-4-pentylbenzene
CID 158864216
1-(6-methylheptyl)-4-pentylbenzene
CID 158425503
calcium bis(4-tritetracontylbenzenesulfonate)
CID 101306618
calcium bis(4-nonatriacontylbenzenesulfonate)
CID 101306547
azanium 4-tridecylbenzenesulfonate
CID 22833410
1-ethyl-4-octylsulfonylbenzene
CID 123657292

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-4-(3-methyltridecylsulfonyl)benzene?
The IUPAC name of 1-dodecyl-4-(3-methyltridecylsulfonyl)benzene (CID 173458104) is 1-dodecyl-4-(3-methyltridecylsulfonyl)benzene.
What is the SMILES notation for 1-dodecyl-4-(3-methyltridecylsulfonyl)benzene?
The canonical SMILES for 1-dodecyl-4-(3-methyltridecylsulfonyl)benzene is CCCCCCCCCCCCc1ccc(S(=O)(=O)CCC(C)CCCCCCCCCC)cc1.
What is the InChIKey of 1-dodecyl-4-(3-methyltridecylsulfonyl)benzene?
The InChIKey is YERKNMIDPYFWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58O2S/c1-4-6-8-10-12-14-15-17-19-21-23-31-24-26-32(27-25-31)35(33,34)29-28-30(3)22-20-18-16-13-11-9-7-5-2/h24-27,30H,4-23,28-29H2,1-3H3.
What are the key properties of 1-dodecyl-4-(3-methyltridecylsulfonyl)benzene?
1-dodecyl-4-(3-methyltridecylsulfonyl)benzene has a molecular weight of 506.88 g/mol, XLogP of 10.48, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-4-(3-methyltridecylsulfonyl)benzene is sourced from PubChem (CID 173458104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).