CID 173390260

C8H11BrNO6S2- — CID 173390260

IUPAC—
SMILESNc1ccc(CCOS(=O)(=O)O)cc1Br.O=[SH-]=O
InChIInChI=1S/C8H10BrNO4S.HO2S/c9-7-5-6(1-2-8(7)10)3-4-14-15(11,12)13;1-3-2/h1-2,5H,3-4,10H2,(H,11,12,13);3H/q;-1
InChIKeyULNVDEPPQOFJHO-UHFFFAOYSA-N
MW361.22 g/mol
LogP0.89
Rot. Bonds4

About CID 173390260

CID 173390260 (PubChem CID 173390260) has the molecular formula C8H11BrNO6S2- and a molecular weight of 361.22 g/mol.

Molecular Properties

Compound NameCID 173390260
PubChem CID173390260
Molecular FormulaC8H11BrNO6S2-
Molecular Weight361.22 g/mol
Exact Mass359.92
IUPAC Name—
SMILESNc1ccc(CCOS(=O)(=O)O)cc1Br.O=[SH-]=O
InChIInChI=1S/C8H10BrNO4S.HO2S/c9-7-5-6(1-2-8(7)10)3-4-14-15(11,12)13;1-3-2/h1-2,5H,3-4,10H2,(H,11,12,13);3H/q;-1
InChIKeyULNVDEPPQOFJHO-UHFFFAOYSA-N
XLogP0.89
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.22
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 173390260?
The IUPAC name of CID 173390260 (CID 173390260) is not available.
What is the SMILES notation for CID 173390260?
The canonical SMILES for CID 173390260 is Nc1ccc(CCOS(=O)(=O)O)cc1Br.O=[SH-]=O.
What is the InChIKey of CID 173390260?
The InChIKey is ULNVDEPPQOFJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO4S.HO2S/c9-7-5-6(1-2-8(7)10)3-4-14-15(11,12)13;1-3-2/h1-2,5H,3-4,10H2,(H,11,12,13);3H/q;-1.
What are the key properties of CID 173390260?
CID 173390260 has a molecular weight of 361.22 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173390260 is sourced from PubChem (CID 173390260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).