CID 87092838

C8H8KO3S — CID 87092838

IUPAC—
SMILESC=Cc1cccc(S(=O)(=O)O)c1.[K]
InChIInChI=1S/C8H8O3S.K/c1-2-7-4-3-5-8(6-7)12(9,10)11;/h2-6H,1H2,(H,9,10,11);
InChIKeyPENQEZDQHLGQGL-UHFFFAOYSA-N
MW223.31 g/mol
LogP1.20
Rot. Bonds2

About CID 87092838

CID 87092838 (PubChem CID 87092838) has the molecular formula C8H8KO3S and a molecular weight of 223.31 g/mol.

Molecular Properties

Compound NameCID 87092838
PubChem CID87092838
Molecular FormulaC8H8KO3S
Molecular Weight223.31 g/mol
Exact Mass222.98
IUPAC Name—
SMILESC=Cc1cccc(S(=O)(=O)O)c1.[K]
InChIInChI=1S/C8H8O3S.K/c1-2-7-4-3-5-8(6-7)12(9,10)11;/h2-6H,1H2,(H,9,10,11);
InChIKeyPENQEZDQHLGQGL-UHFFFAOYSA-N
XLogP1.20
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.31
LogP ≤ 51.20
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

1-ethenyl-3-ethenylsulfonylbenzene
CID 21019423
3-aminobenzenesulfonic acid;1-ethenylsulfonylethene
CID 87661965
(3-ethenylphenyl) hydrogen sulfate
CID 24987667
4-ethenylbenzenesulfonic acid;methanol
CID 172742090
deuterio benzenesulfonate;styrene
CID 174461426
benzenesulfonic acid;ethenamine
CID 175283513
1-chloro-3-ethenylsulfonylbenzene
CID 62950197
1,3-bis(ethenyl)benzene;platinum;hexahydrochloride
CID 175502891
CID 87378552
CID 87378552
3-aminobenzenesulfonic acid;azane
CID 173113808
bis(3-aminobenzenesulfonic acid);sulfane
CID 175800902
4-ethenylbenzenesulfonamide;4-ethenylbenzenesulfonic acid
CID 88633665

Frequently Asked Questions

What is the IUPAC name of CID 87092838?
The IUPAC name of CID 87092838 (CID 87092838) is not available.
What is the SMILES notation for CID 87092838?
The canonical SMILES for CID 87092838 is C=Cc1cccc(S(=O)(=O)O)c1.[K].
What is the InChIKey of CID 87092838?
The InChIKey is PENQEZDQHLGQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3S.K/c1-2-7-4-3-5-8(6-7)12(9,10)11;/h2-6H,1H2,(H,9,10,11);.
What are the key properties of CID 87092838?
CID 87092838 has a molecular weight of 223.31 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87092838 is sourced from PubChem (CID 87092838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).