CID 172802375

C16H24NaO5S — CID 172802375

IUPAC—
SMILESCCCCCCCCCC(=O)OOS(=O)(=O)c1ccccc1.[Na]
InChIInChI=1S/C16H24O5S.Na/c1-2-3-4-5-6-7-11-14-16(17)20-21-22(18,19)15-12-9-8-10-13-15;/h8-10,12-13H,2-7,11,14H2,1H3;
InChIKeyRAPMOTCYRVDZBH-UHFFFAOYSA-N
MW351.42 g/mol
LogP3.61
Rot. Bonds11

About CID 172802375

CID 172802375 (PubChem CID 172802375) has the molecular formula C16H24NaO5S and a molecular weight of 351.42 g/mol.

Molecular Properties

Compound NameCID 172802375
PubChem CID172802375
Molecular FormulaC16H24NaO5S
Molecular Weight351.42 g/mol
Exact Mass351.12
IUPAC Name—
SMILESCCCCCCCCCC(=O)OOS(=O)(=O)c1ccccc1.[Na]
InChIInChI=1S/C16H24O5S.Na/c1-2-3-4-5-6-7-11-14-16(17)20-21-22(18,19)15-12-9-8-10-13-15;/h8-10,12-13H,2-7,11,14H2,1H3;
InChIKeyRAPMOTCYRVDZBH-UHFFFAOYSA-N
XLogP3.61
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

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benzenesulfonyl propaneperoxoate
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[2-(benzenesulfonyloxy)-2-oxoethyl] decanoate
CID 22164590
benzenesulfonic acid;sulfo hexanoate
CID 88733757
benzylsulfonyl pentaneperoxoate
CID 87962044
phenyl triacontanoate
CID 54018873
hexadecyl benzenesulfonate
CID 5238354
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
CID 161209831
CID 161209831
CID 157196428
CID 157196428

Frequently Asked Questions

What is the IUPAC name of CID 172802375?
The IUPAC name of CID 172802375 (CID 172802375) is not available.
What is the SMILES notation for CID 172802375?
The canonical SMILES for CID 172802375 is CCCCCCCCCC(=O)OOS(=O)(=O)c1ccccc1.[Na].
What is the InChIKey of CID 172802375?
The InChIKey is RAPMOTCYRVDZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5S.Na/c1-2-3-4-5-6-7-11-14-16(17)20-21-22(18,19)15-12-9-8-10-13-15;/h8-10,12-13H,2-7,11,14H2,1H3;.
What are the key properties of CID 172802375?
CID 172802375 has a molecular weight of 351.42 g/mol, XLogP of 3.61, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172802375 is sourced from PubChem (CID 172802375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).