CID 87599032

C11H10NaO4S — CID 87599032

IUPAC—
SMILESC=O.O=S(=O)(O)c1cccc2ccccc12.[Na]
InChIInChI=1S/C10H8O3S.CH2O.Na/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;1-2;/h1-7H,(H,11,12,13);1H2;
InChIKeyHAFJKKYURCIBBG-UHFFFAOYSA-N
MW261.25 g/mol
LogP1.52
Rot. Bonds1

About CID 87599032

CID 87599032 (PubChem CID 87599032) has the molecular formula C11H10NaO4S and a molecular weight of 261.25 g/mol.

Molecular Properties

Compound NameCID 87599032
PubChem CID87599032
Molecular FormulaC11H10NaO4S
Molecular Weight261.25 g/mol
Exact Mass261.02
IUPAC Name—
SMILESC=O.O=S(=O)(O)c1cccc2ccccc12.[Na]
InChIInChI=1S/C10H8O3S.CH2O.Na/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;1-2;/h1-7H,(H,11,12,13);1H2;
InChIKeyHAFJKKYURCIBBG-UHFFFAOYSA-N
XLogP1.52
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 174421353
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naphthalene-1-sulfonic acid;phosphoric acid
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CID 159682573

Frequently Asked Questions

What is the IUPAC name of CID 87599032?
The IUPAC name of CID 87599032 (CID 87599032) is not available.
What is the SMILES notation for CID 87599032?
The canonical SMILES for CID 87599032 is C=O.O=S(=O)(O)c1cccc2ccccc12.[Na].
What is the InChIKey of CID 87599032?
The InChIKey is HAFJKKYURCIBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O3S.CH2O.Na/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;1-2;/h1-7H,(H,11,12,13);1H2;.
What are the key properties of CID 87599032?
CID 87599032 has a molecular weight of 261.25 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87599032 is sourced from PubChem (CID 87599032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).