(3-phenylphenyl)sulfanyl hydrogen carbonate

C13H10O3S — CID 175378654

IUPAC(3-phenylphenyl)sulfanyl hydrogen carbonate
SMILESO=C(O)OSc1cccc(-c2ccccc2)c1
InChIInChI=1S/C13H10O3S/c14-13(15)16-17-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,(H,14,15)
InChIKeyRZHHZASMIKBGFP-UHFFFAOYSA-N
MW246.29 g/mol
LogP4.06
Rot. Bonds3

About (3-phenylphenyl)sulfanyl hydrogen carbonate

(3-phenylphenyl)sulfanyl hydrogen carbonate (PubChem CID 175378654) has the molecular formula C13H10O3S and a molecular weight of 246.29 g/mol. Its IUPAC name is (3-phenylphenyl)sulfanyl hydrogen carbonate.

Molecular Properties

Compound Name(3-phenylphenyl)sulfanyl hydrogen carbonate
PubChem CID175378654
Molecular FormulaC13H10O3S
Molecular Weight246.29 g/mol
Exact Mass246.04
IUPAC Name(3-phenylphenyl)sulfanyl hydrogen carbonate
SMILESO=C(O)OSc1cccc(-c2ccccc2)c1
InChIInChI=1S/C13H10O3S/c14-13(15)16-17-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,(H,14,15)
InChIKeyRZHHZASMIKBGFP-UHFFFAOYSA-N
XLogP4.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-phenylphenyl)sulfanyl hydrogen carbonate?
The IUPAC name of (3-phenylphenyl)sulfanyl hydrogen carbonate (CID 175378654) is (3-phenylphenyl)sulfanyl hydrogen carbonate.
What is the SMILES notation for (3-phenylphenyl)sulfanyl hydrogen carbonate?
The canonical SMILES for (3-phenylphenyl)sulfanyl hydrogen carbonate is O=C(O)OSc1cccc(-c2ccccc2)c1.
What is the InChIKey of (3-phenylphenyl)sulfanyl hydrogen carbonate?
The InChIKey is RZHHZASMIKBGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O3S/c14-13(15)16-17-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,(H,14,15).
What are the key properties of (3-phenylphenyl)sulfanyl hydrogen carbonate?
(3-phenylphenyl)sulfanyl hydrogen carbonate has a molecular weight of 246.29 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenylphenyl)sulfanyl hydrogen carbonate is sourced from PubChem (CID 175378654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).