CID 173241757

C27H21N3NaO12S3 — CID 173241757

IUPAC—
SMILESO=S(=O)(O)c1ccc(O)c2ncccc12.O=S(=O)(O)c1ccc(O)c2ncccc12.O=S(=O)(O)c1ccc(O)c2ncccc12.[Na]
InChIInChI=1S/3C9H7NO4S.Na/c3*11-7-3-4-8(15(12,13)14)6-2-1-5-10-9(6)7;/h3*1-5,11H,(H,12,13,14);
InChIKeyRDVPRBFQOZIMCD-UHFFFAOYSA-N
MW698.67 g/mol
LogP3.18
Rot. Bonds3

About CID 173241757

CID 173241757 (PubChem CID 173241757) has the molecular formula C27H21N3NaO12S3 and a molecular weight of 698.67 g/mol.

Molecular Properties

Compound NameCID 173241757
PubChem CID173241757
Molecular FormulaC27H21N3NaO12S3
Molecular Weight698.67 g/mol
Exact Mass698.02
IUPAC Name—
SMILESO=S(=O)(O)c1ccc(O)c2ncccc12.O=S(=O)(O)c1ccc(O)c2ncccc12.O=S(=O)(O)c1ccc(O)c2ncccc12.[Na]
InChIInChI=1S/3C9H7NO4S.Na/c3*11-7-3-4-8(15(12,13)14)6-2-1-5-10-9(6)7;/h3*1-5,11H,(H,12,13,14);
InChIKeyRDVPRBFQOZIMCD-UHFFFAOYSA-N
XLogP3.18
TPSA262.47 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.67
LogP ≤ 53.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 173241757?
The IUPAC name of CID 173241757 (CID 173241757) is not available.
What is the SMILES notation for CID 173241757?
The canonical SMILES for CID 173241757 is O=S(=O)(O)c1ccc(O)c2ncccc12.O=S(=O)(O)c1ccc(O)c2ncccc12.O=S(=O)(O)c1ccc(O)c2ncccc12.[Na].
What is the InChIKey of CID 173241757?
The InChIKey is RDVPRBFQOZIMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H7NO4S.Na/c3*11-7-3-4-8(15(12,13)14)6-2-1-5-10-9(6)7;/h3*1-5,11H,(H,12,13,14);.
What are the key properties of CID 173241757?
CID 173241757 has a molecular weight of 698.67 g/mol, XLogP of 3.18, 3 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173241757 is sourced from PubChem (CID 173241757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).