CID 172684660

C8H9BrNaO3S — CID 172684660

IUPAC—
SMILESO=S(=O)(OCCBr)c1ccccc1.[Na]
InChIInChI=1S/C8H9BrO3S.Na/c9-6-7-12-13(10,11)8-4-2-1-3-5-8;/h1-5H,6-7H2;
InChIKeyAWIHKHCOHFJZMG-UHFFFAOYSA-N
MW288.12 g/mol
LogP1.41
Rot. Bonds4

About CID 172684660

CID 172684660 (PubChem CID 172684660) has the molecular formula C8H9BrNaO3S and a molecular weight of 288.12 g/mol.

Molecular Properties

Compound NameCID 172684660
PubChem CID172684660
Molecular FormulaC8H9BrNaO3S
Molecular Weight288.12 g/mol
Exact Mass286.94
IUPAC Name—
SMILESO=S(=O)(OCCBr)c1ccccc1.[Na]
InChIInChI=1S/C8H9BrO3S.Na/c9-6-7-12-13(10,11)8-4-2-1-3-5-8;/h1-5H,6-7H2;
InChIKeyAWIHKHCOHFJZMG-UHFFFAOYSA-N
XLogP1.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.12
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-propan-2-yloxyethyl benzenesulfonate
CID 141202169
CID 172858891
CID 172858891
6-hydroxyhexyl benzenesulfonate
CID 139815295
hexadecyl benzenesulfonate
CID 5238354
azane;tetradecyl benzenesulfonate
CID 87099151
lithium;dodecyl benzenesulfonate;hydride
CID 173012007

Frequently Asked Questions

What is the IUPAC name of CID 172684660?
The IUPAC name of CID 172684660 (CID 172684660) is not available.
What is the SMILES notation for CID 172684660?
The canonical SMILES for CID 172684660 is O=S(=O)(OCCBr)c1ccccc1.[Na].
What is the InChIKey of CID 172684660?
The InChIKey is AWIHKHCOHFJZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO3S.Na/c9-6-7-12-13(10,11)8-4-2-1-3-5-8;/h1-5H,6-7H2;.
What are the key properties of CID 172684660?
CID 172684660 has a molecular weight of 288.12 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172684660 is sourced from PubChem (CID 172684660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).