CID 176507808

C12H8KO6S — CID 176507808

IUPAC—
SMILESO=C1OC(=O)c2ccc(S(=O)(=O)O)c3cccc1c23.[H][H].[K]
InChIInChI=1S/C12H6O6S.K.H2/c13-11-7-3-1-2-6-9(19(15,16)17)5-4-8(10(6)7)12(14)18-11;;/h1-5H,(H,15,16,17);;1H
InChIKeyCZOOFPCPSKMPJO-UHFFFAOYSA-N
MW319.35 g/mol
LogP1.26
Rot. Bonds1

About CID 176507808

CID 176507808 (PubChem CID 176507808) has the molecular formula C12H8KO6S and a molecular weight of 319.35 g/mol.

Molecular Properties

Compound NameCID 176507808
PubChem CID176507808
Molecular FormulaC12H8KO6S
Molecular Weight319.35 g/mol
Exact Mass318.97
IUPAC Name—
SMILESO=C1OC(=O)c2ccc(S(=O)(=O)O)c3cccc1c23.[H][H].[K]
InChIInChI=1S/C12H6O6S.K.H2/c13-11-7-3-1-2-6-9(19(15,16)17)5-4-8(10(6)7)12(14)18-11;;/h1-5H,(H,15,16,17);;1H
InChIKeyCZOOFPCPSKMPJO-UHFFFAOYSA-N
XLogP1.26
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid
CID 15258357
disodium;hydride;perylene-3,10-disulfonic acid
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2-(3-methoxypropyl)-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid
CID 14745999
naphthalene-1,5-disulfonic acid;silver
CID 88762000
1,5-Naphthalene disulfonic acid,sodium salt
CID 87069218
8-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 3102891
sodium 4-aminonaphthalene-1,5-disulfonic acid
CID 126465863
8-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-dimethylsilyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 14122170
CID 87729944
CID 87729944
4-amino-5-chloronaphthalene-1-sulfonic acid
CID 130155184
azanium 3-sulfoacenaphthyleno[2,1-b]quinoxaline-9-carboxylate
CID 87581706
ethene;pyrene-1-sulfonic acid
CID 157123261

Frequently Asked Questions

What is the IUPAC name of CID 176507808?
The IUPAC name of CID 176507808 (CID 176507808) is not available.
What is the SMILES notation for CID 176507808?
The canonical SMILES for CID 176507808 is O=C1OC(=O)c2ccc(S(=O)(=O)O)c3cccc1c23.[H][H].[K].
What is the InChIKey of CID 176507808?
The InChIKey is CZOOFPCPSKMPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6O6S.K.H2/c13-11-7-3-1-2-6-9(19(15,16)17)5-4-8(10(6)7)12(14)18-11;;/h1-5H,(H,15,16,17);;1H.
What are the key properties of CID 176507808?
CID 176507808 has a molecular weight of 319.35 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176507808 is sourced from PubChem (CID 176507808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).