CID 173410069

C15H18NaO3S — CID 173410069

IUPAC—
SMILESCCC(CC)OS(=O)(=O)c1ccc2cccccc1-2.[Na]
InChIInChI=1S/C15H18O3S.Na/c1-3-13(4-2)18-19(16,17)15-11-10-12-8-6-5-7-9-14(12)15;/h5-11,13H,3-4H2,1-2H3;
InChIKeyJXLNZTZFFSSXDI-UHFFFAOYSA-N
MW301.36 g/mol
LogP3.30
Rot. Bonds5

About CID 173410069

CID 173410069 (PubChem CID 173410069) has the molecular formula C15H18NaO3S and a molecular weight of 301.36 g/mol.

Molecular Properties

Compound NameCID 173410069
PubChem CID173410069
Molecular FormulaC15H18NaO3S
Molecular Weight301.36 g/mol
Exact Mass301.09
IUPAC Name—
SMILESCCC(CC)OS(=O)(=O)c1ccc2cccccc1-2.[Na]
InChIInChI=1S/C15H18O3S.Na/c1-3-13(4-2)18-19(16,17)15-11-10-12-8-6-5-7-9-14(12)15;/h5-11,13H,3-4H2,1-2H3;
InChIKeyJXLNZTZFFSSXDI-UHFFFAOYSA-N
XLogP3.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl azulene-1-sulfonate
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1-azulen-1-ylpropane-1-sulfonamide
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azulene-1-sulfonic acid
CID 159727462
4-(benzenesulfonyloxy)hexan-3-yl benzenesulfonate
CID 89440686
2-hexan-3-yloxysulfonylbenzenesulfonic acid
CID 90416219
CID 158715542
CID 158715542
disodium;bis(azulen-1-ylsulfonyl) (2S)-2-aminopentanedioate;hydride
CID 174444593
4-[2-(1-aminopropylsulfonyl)phenyl]aniline
CID 57106926
ethyl 2-pyridin-4-ylbenzenesulfonate
CID 139893435
phenyl 2-(4-tert-butylphenyl)benzenesulfonate
CID 162180736
imino-methyl-oxo-(2-phenylphenyl)-λ6-sulfane
CID 162404688

Frequently Asked Questions

What is the IUPAC name of CID 173410069?
The IUPAC name of CID 173410069 (CID 173410069) is not available.
What is the SMILES notation for CID 173410069?
The canonical SMILES for CID 173410069 is CCC(CC)OS(=O)(=O)c1ccc2cccccc1-2.[Na].
What is the InChIKey of CID 173410069?
The InChIKey is JXLNZTZFFSSXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3S.Na/c1-3-13(4-2)18-19(16,17)15-11-10-12-8-6-5-7-9-14(12)15;/h5-11,13H,3-4H2,1-2H3;.
What are the key properties of CID 173410069?
CID 173410069 has a molecular weight of 301.36 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173410069 is sourced from PubChem (CID 173410069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).