CID 6371597

C7H8O3STl — CID 6371597

IUPAC—
SMILESCc1ccc(S(=O)(=O)O)cc1.[Tl]
InChIInChI=1S/C7H8O3S.Tl/c1-6-2-4-7(5-3-6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);
InChIKeyHWKZFLNLDHALFI-UHFFFAOYSA-N
MW376.59 g/mol
LogP0.86
Rot. Bonds1

About CID 6371597

CID 6371597 (PubChem CID 6371597) has the molecular formula C7H8O3STl and a molecular weight of 376.59 g/mol.

Molecular Properties

Compound NameCID 6371597
PubChem CID6371597
Molecular FormulaC7H8O3STl
Molecular Weight376.59 g/mol
Exact Mass376.99
IUPAC Name—
SMILESCc1ccc(S(=O)(=O)O)cc1.[Tl]
InChIInChI=1S/C7H8O3S.Tl/c1-6-2-4-7(5-3-6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);
InChIKeyHWKZFLNLDHALFI-UHFFFAOYSA-N
XLogP0.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.59
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methylbenzenesulfonic acid
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CID 173313269
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CID 87973171
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
benzene;4-methylbenzenesulfonic acid
CID 22637252
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625
(125I)iodomethane;4-methylbenzenesulfonic acid
CID 158752448
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
dichloromethane;4-methylbenzenesulfonic acid
CID 158574203
4-methylbenzenesulfonic acid;O-methylhydroxylamine
CID 175159751
sodium;4-methylbenzenesulfonic acid;azide
CID 172780607

Frequently Asked Questions

What is the IUPAC name of CID 6371597?
The IUPAC name of CID 6371597 (CID 6371597) is not available.
What is the SMILES notation for CID 6371597?
The canonical SMILES for CID 6371597 is Cc1ccc(S(=O)(=O)O)cc1.[Tl].
What is the InChIKey of CID 6371597?
The InChIKey is HWKZFLNLDHALFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.Tl/c1-6-2-4-7(5-3-6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);.
What are the key properties of CID 6371597?
CID 6371597 has a molecular weight of 376.59 g/mol, XLogP of 0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6371597 is sourced from PubChem (CID 6371597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).