2-dodecylbenzenesulfonic acid;1-iodo-2-(2-methoxyphenyl)benzene

C31H41IO4S — CID 173187530

IUPAC2-dodecylbenzenesulfonic acid;1-iodo-2-(2-methoxyphenyl)benzene
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)O.COc1ccccc1-c1ccccc1I
InChIInChI=1S/C18H30O3S.C13H11IO/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;1-15-13-9-5-3-7-11(13)10-6-2-4-8-12(10)14/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);2-9H,1H3
InChIKeyZWMMRHJZKSJBJL-UHFFFAOYSA-N
MW636.64 g/mol
LogP9.36
Rot. Bonds14

About 2-dodecylbenzenesulfonic acid;1-iodo-2-(2-methoxyphenyl)benzene

2-dodecylbenzenesulfonic acid;1-iodo-2-(2-methoxyphenyl)benzene (PubChem CID 173187530) has the molecular formula C31H41IO4S and a molecular weight of 636.64 g/mol. Its IUPAC name is 2-dodecylbenzenesulfonic acid;1-iodo-2-(2-methoxyphenyl)benzene.

Molecular Properties

Compound Name2-dodecylbenzenesulfonic acid;1-iodo-2-(2-methoxyphenyl)benzene
PubChem CID173187530
Molecular FormulaC31H41IO4S
Molecular Weight636.64 g/mol
Exact Mass636.18
IUPAC Name2-dodecylbenzenesulfonic acid;1-iodo-2-(2-methoxyphenyl)benzene
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)O.COc1ccccc1-c1ccccc1I
InChIInChI=1S/C18H30O3S.C13H11IO/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;1-15-13-9-5-3-7-11(13)10-6-2-4-8-12(10)14/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);2-9H,1H3
InChIKeyZWMMRHJZKSJBJL-UHFFFAOYSA-N
XLogP9.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.64
LogP ≤ 59.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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2-dodecylbenzenesulfonic acid;methane
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CID 174982312
sodium;2-hexadecylbenzenesulfonic acid;hydride
CID 173023486
calcium;hydride;2-octylbenzenesulfonic acid
CID 175405346
dimagnesium;carbonic acid;2-dodecylbenzenesulfonic acid;hydride
CID 173439099
2-dodecylbenzenesulfonic acid;tetradecylphosphane
CID 173056840
2-[12-(octylamino)dodecyl]benzenesulfonic acid
CID 71371214

Frequently Asked Questions

What is the IUPAC name of 2-dodecylbenzenesulfonic acid;1-iodo-2-(2-methoxyphenyl)benzene?
The IUPAC name of 2-dodecylbenzenesulfonic acid;1-iodo-2-(2-methoxyphenyl)benzene (CID 173187530) is 2-dodecylbenzenesulfonic acid;1-iodo-2-(2-methoxyphenyl)benzene.
What is the SMILES notation for 2-dodecylbenzenesulfonic acid;1-iodo-2-(2-methoxyphenyl)benzene?
The canonical SMILES for 2-dodecylbenzenesulfonic acid;1-iodo-2-(2-methoxyphenyl)benzene is CCCCCCCCCCCCc1ccccc1S(=O)(=O)O.COc1ccccc1-c1ccccc1I.
What is the InChIKey of 2-dodecylbenzenesulfonic acid;1-iodo-2-(2-methoxyphenyl)benzene?
The InChIKey is ZWMMRHJZKSJBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S.C13H11IO/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;1-15-13-9-5-3-7-11(13)10-6-2-4-8-12(10)14/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);2-9H,1H3.
What are the key properties of 2-dodecylbenzenesulfonic acid;1-iodo-2-(2-methoxyphenyl)benzene?
2-dodecylbenzenesulfonic acid;1-iodo-2-(2-methoxyphenyl)benzene has a molecular weight of 636.64 g/mol, XLogP of 9.36, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecylbenzenesulfonic acid;1-iodo-2-(2-methoxyphenyl)benzene is sourced from PubChem (CID 173187530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).