CID 131880702

C7H6Br2NaO4S — CID 131880702

IUPAC—
SMILESCc1c(S(=O)(=O)O)cc(Br)c(O)c1Br.[Na]
InChIInChI=1S/C7H6Br2O4S.Na/c1-3-5(14(11,12)13)2-4(8)7(10)6(3)9;/h2,10H,1H3,(H,11,12,13);
InChIKeyUXGKSLDDNFIJNP-UHFFFAOYSA-N
MW368.99 g/mol
LogP2.09
Rot. Bonds1

About CID 131880702

CID 131880702 (PubChem CID 131880702) has the molecular formula C7H6Br2NaO4S and a molecular weight of 368.99 g/mol.

Molecular Properties

Compound NameCID 131880702
PubChem CID131880702
Molecular FormulaC7H6Br2NaO4S
Molecular Weight368.99 g/mol
Exact Mass366.83
IUPAC Name—
SMILESCc1c(S(=O)(=O)O)cc(Br)c(O)c1Br.[Na]
InChIInChI=1S/C7H6Br2O4S.Na/c1-3-5(14(11,12)13)2-4(8)7(10)6(3)9;/h2,10H,1H3,(H,11,12,13);
InChIKeyUXGKSLDDNFIJNP-UHFFFAOYSA-N
XLogP2.09
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.99
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 131880702 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 173398336
CID 173398336
2-bromo-5-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 169336930
4-bromo-1-hydroxynaphthalene-2-sulfonic acid
CID 88757992
2,6-dibromo-3-methyl-4-nitrophenol
CID 2769633
4-methyl-5-sulfinobenzene-1,3-disulfonic acid
CID 23591716
5-carbamoyl-4-hydroxy-2,3-dimethylbenzenesulfonic acid
CID 141021673
2,5-dihydroxy-4-methylbenzenesulfonic acid
CID 18724887
3-bromo-4-methylsulfonylbenzenesulfonic acid
CID 87178375
3-bromo-2,5-dichloro-4-hydroxybenzenesulfonic acid
CID 141308548
CID 18729117
CID 18729117
azane;4-hydroxy-6-methylbenzene-1,3-disulfonic acid
CID 146681212
2,5-dihydroxybenzenesulfonic acid;4-methylbenzenesulfonic acid
CID 86745410

Frequently Asked Questions

What is the IUPAC name of CID 131880702?
The IUPAC name of CID 131880702 (CID 131880702) is not available.
What is the SMILES notation for CID 131880702?
The canonical SMILES for CID 131880702 is Cc1c(S(=O)(=O)O)cc(Br)c(O)c1Br.[Na].
What is the InChIKey of CID 131880702?
The InChIKey is UXGKSLDDNFIJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Br2O4S.Na/c1-3-5(14(11,12)13)2-4(8)7(10)6(3)9;/h2,10H,1H3,(H,11,12,13);.
What are the key properties of CID 131880702?
CID 131880702 has a molecular weight of 368.99 g/mol, XLogP of 2.09, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131880702 is sourced from PubChem (CID 131880702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).