CID 173404758

C9H11O5S- — CID 173404758

IUPAC—
SMILESC=Cc1ccccc1.O=C(O)O.O=[SH-]=O
InChIInChI=1S/C8H8.CH2O3.HO2S/c1-2-8-6-4-3-5-7-8;2-1(3)4;1-3-2/h2-7H,1H2;(H2,2,3,4);3H/q;;-1
InChIKeyQPOJSCFDLIRGBZ-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.04
Rot. Bonds1

About CID 173404758

CID 173404758 (PubChem CID 173404758) has the molecular formula C9H11O5S- and a molecular weight of 231.25 g/mol.

Molecular Properties

Compound NameCID 173404758
PubChem CID173404758
Molecular FormulaC9H11O5S-
Molecular Weight231.25 g/mol
Exact Mass231.03
IUPAC Name—
SMILESC=Cc1ccccc1.O=C(O)O.O=[SH-]=O
InChIInChI=1S/C8H8.CH2O3.HO2S/c1-2-8-6-4-3-5-7-8;2-1(3)4;1-3-2/h2-7H,1H2;(H2,2,3,4);3H/q;;-1
InChIKeyQPOJSCFDLIRGBZ-UHFFFAOYSA-N
XLogP2.04
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 173404758?
The IUPAC name of CID 173404758 (CID 173404758) is not available.
What is the SMILES notation for CID 173404758?
The canonical SMILES for CID 173404758 is C=Cc1ccccc1.O=C(O)O.O=[SH-]=O.
What is the InChIKey of CID 173404758?
The InChIKey is QPOJSCFDLIRGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.CH2O3.HO2S/c1-2-8-6-4-3-5-7-8;2-1(3)4;1-3-2/h2-7H,1H2;(H2,2,3,4);3H/q;;-1.
What are the key properties of CID 173404758?
CID 173404758 has a molecular weight of 231.25 g/mol, XLogP of 2.04, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173404758 is sourced from PubChem (CID 173404758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).