CID 173096010

C11H13NNaO3S — CID 173096010

IUPAC—
SMILESN#CCCCCc1ccccc1S(=O)(=O)O.[Na]
InChIInChI=1S/C11H13NO3S.Na/c12-9-5-1-2-6-10-7-3-4-8-11(10)16(13,14)15;/h3-4,7-8H,1-2,5-6H2,(H,13,14,15);
InChIKeySXZUWYAXJMDQSH-UHFFFAOYSA-N
MW262.29 g/mol
LogP1.79
Rot. Bonds5

About CID 173096010

CID 173096010 (PubChem CID 173096010) has the molecular formula C11H13NNaO3S and a molecular weight of 262.29 g/mol.

Molecular Properties

Compound NameCID 173096010
PubChem CID173096010
Molecular FormulaC11H13NNaO3S
Molecular Weight262.29 g/mol
Exact Mass262.05
IUPAC Name—
SMILESN#CCCCCc1ccccc1S(=O)(=O)O.[Na]
InChIInChI=1S/C11H13NO3S.Na/c12-9-5-1-2-6-10-7-3-4-8-11(10)16(13,14)15;/h3-4,7-8H,1-2,5-6H2,(H,13,14,15);
InChIKeySXZUWYAXJMDQSH-UHFFFAOYSA-N
XLogP1.79
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 23072893
2-dodecylbenzenesulfonic acid;iron
CID 87235143
2-dodecylbenzenesulfonic acid;methane
CID 160798835
2-dodecylbenzenesulfonic acid;gadolinium
CID 174982312
2-[4-[3-[bis[4-(2-sulfophenyl)butyl]phosphanyl]propyl-[4-(2-sulfophenyl)butyl]phosphanyl]butyl]benzenesulfonic acid
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calcium;hydride;2-octylbenzenesulfonic acid
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Frequently Asked Questions

What is the IUPAC name of CID 173096010?
The IUPAC name of CID 173096010 (CID 173096010) is not available.
What is the SMILES notation for CID 173096010?
The canonical SMILES for CID 173096010 is N#CCCCCc1ccccc1S(=O)(=O)O.[Na].
What is the InChIKey of CID 173096010?
The InChIKey is SXZUWYAXJMDQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S.Na/c12-9-5-1-2-6-10-7-3-4-8-11(10)16(13,14)15;/h3-4,7-8H,1-2,5-6H2,(H,13,14,15);.
What are the key properties of CID 173096010?
CID 173096010 has a molecular weight of 262.29 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173096010 is sourced from PubChem (CID 173096010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).