CID 162261871

C13H17ClNaO5S — CID 162261871

IUPAC—
SMILESO=C(OCCCCCCCl)c1ccccc1S(=O)(=O)O.[Na]
InChIInChI=1S/C13H17ClO5S.Na/c14-9-5-1-2-6-10-19-13(15)11-7-3-4-8-12(11)20(16,17)18;/h3-4,7-8H,1-2,5-6,9-10H2,(H,16,17,18);
InChIKeyZZIYNHMAQCNCOI-UHFFFAOYSA-N
MW343.78 g/mol
LogP2.51
Rot. Bonds8

About CID 162261871

CID 162261871 (PubChem CID 162261871) has the molecular formula C13H17ClNaO5S and a molecular weight of 343.78 g/mol.

Molecular Properties

Compound NameCID 162261871
PubChem CID162261871
Molecular FormulaC13H17ClNaO5S
Molecular Weight343.78 g/mol
Exact Mass343.04
IUPAC Name—
SMILESO=C(OCCCCCCCl)c1ccccc1S(=O)(=O)O.[Na]
InChIInChI=1S/C13H17ClO5S.Na/c14-9-5-1-2-6-10-19-13(15)11-7-3-4-8-12(11)20(16,17)18;/h3-4,7-8H,1-2,5-6,9-10H2,(H,16,17,18);
InChIKeyZZIYNHMAQCNCOI-UHFFFAOYSA-N
XLogP2.51
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.78
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-heptoxycarbonylbenzenesulfonic acid
CID 18786841
2-[5-(2,2-dimethylpropanoyloxy)pentoxycarbonyl]benzenesulfonic acid
CID 143862976
2,3-bis(dodecoxycarbonyl)benzenesulfonic acid
CID 154331341
heptyl 2-chlorosulfonylbenzoate
CID 87744508
2-(2-formyloxyethoxycarbonyl)benzenesulfonic acid
CID 87430365
decyl 2-sulfamoylbenzoate
CID 139665617
12-chlorododecyl benzoate
CID 89400525
2,3-bis(butoxycarbonyl)benzenesulfonic acid
CID 140519483
dioctyl benzene-1,2-dicarboxylate;sulfuric acid
CID 162321790
2,3-bis[[(E)-octadec-16-enoxy]carbonyl]benzenesulfonic acid
CID 101308852
2,3-bis[[(E)-henicos-19-enoxy]carbonyl]benzenesulfonic acid
CID 101309290
2-O-(2-chloroethyl) 1-O-hexyl benzene-1,2-dicarboxylate
CID 6424034

Frequently Asked Questions

What is the IUPAC name of CID 162261871?
The IUPAC name of CID 162261871 (CID 162261871) is not available.
What is the SMILES notation for CID 162261871?
The canonical SMILES for CID 162261871 is O=C(OCCCCCCCl)c1ccccc1S(=O)(=O)O.[Na].
What is the InChIKey of CID 162261871?
The InChIKey is ZZIYNHMAQCNCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO5S.Na/c14-9-5-1-2-6-10-19-13(15)11-7-3-4-8-12(11)20(16,17)18;/h3-4,7-8H,1-2,5-6,9-10H2,(H,16,17,18);.
What are the key properties of CID 162261871?
CID 162261871 has a molecular weight of 343.78 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162261871 is sourced from PubChem (CID 162261871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).