CID 175933001

C9H14O5S2 — CID 175933001

IUPAC—
SMILESCC(C)c1ccccc1.O=S(O)S(=O)(=O)O
InChIInChI=1S/C9H12.H2O5S2/c1-8(2)9-6-4-3-5-7-9;1-6(2)7(3,4)5/h3-8H,1-2H3;(H,1,2)(H,3,4,5)
InChIKeyVIIGEZBNBCJZFQ-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.82
Rot. Bonds2

About CID 175933001

CID 175933001 (PubChem CID 175933001) has the molecular formula C9H14O5S2 and a molecular weight of 266.34 g/mol.

Molecular Properties

Compound NameCID 175933001
PubChem CID175933001
Molecular FormulaC9H14O5S2
Molecular Weight266.34 g/mol
Exact Mass266.03
IUPAC Name—
SMILESCC(C)c1ccccc1.O=S(O)S(=O)(=O)O
InChIInChI=1S/C9H12.H2O5S2/c1-8(2)9-6-4-3-5-7-9;1-6(2)7(3,4)5/h3-8H,1-2H3;(H,1,2)(H,3,4,5)
InChIKeyVIIGEZBNBCJZFQ-UHFFFAOYSA-N
XLogP1.82
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 175933001?
The IUPAC name of CID 175933001 (CID 175933001) is not available.
What is the SMILES notation for CID 175933001?
The canonical SMILES for CID 175933001 is CC(C)c1ccccc1.O=S(O)S(=O)(=O)O.
What is the InChIKey of CID 175933001?
The InChIKey is VIIGEZBNBCJZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.H2O5S2/c1-8(2)9-6-4-3-5-7-9;1-6(2)7(3,4)5/h3-8H,1-2H3;(H,1,2)(H,3,4,5).
What are the key properties of CID 175933001?
CID 175933001 has a molecular weight of 266.34 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175933001 is sourced from PubChem (CID 175933001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).