CID 16683653

C12H8NaO16S4Sb — CID 16683653

IUPAC—
SMILESO=S(=O)(O)c1cc2c(c(S(=O)(=O)O)c1)O[Sb]1(O2)Oc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2O1.[Na]
InChIInChI=1S/2C6H6O8S2.Na.Sb/c2*7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14;;/h2*1-2,7-8H,(H,9,10,11)(H,12,13,14);;/q;;;+4/p-4
InChIKeyOHUSAWWZDQBBQJ-UHFFFAOYSA-J
MW681.20 g/mol
LogP-1.03
Rot. Bonds4

About CID 16683653

CID 16683653 (PubChem CID 16683653) has the molecular formula C12H8NaO16S4Sb and a molecular weight of 681.20 g/mol.

Molecular Properties

Compound NameCID 16683653
PubChem CID16683653
Molecular FormulaC12H8NaO16S4Sb
Molecular Weight681.20 g/mol
Exact Mass679.76
IUPAC Name—
SMILESO=S(=O)(O)c1cc2c(c(S(=O)(=O)O)c1)O[Sb]1(O2)Oc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2O1.[Na]
InChIInChI=1S/2C6H6O8S2.Na.Sb/c2*7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14;;/h2*1-2,7-8H,(H,9,10,11)(H,12,13,14);;/q;;;+4/p-4
InChIKeyOHUSAWWZDQBBQJ-UHFFFAOYSA-J
XLogP-1.03
TPSA254.40 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.20
LogP ≤ 5-1.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-iodylbenzene-1,3,5-trisulfonic acid
CID 23357595
sodium;4,5-dihydroxybenzene-1,3-disulfonic acid;hydride
CID 172995228
9,10-dioxoanthracene-1,3,6,8-tetrasulfonic acid
CID 154109309
2-hydroxy-3,5-disulfobenzoic acid
CID 23422677
3,3-ditert-butyl-2,4-dioxa-3-silatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-7,11-disulfonic acid
CID 10744121
CID 173398336
CID 173398336
5-hydroxynaphthalene-1,3-disulfonic acid
CID 19366258
5-methyl-4-(methylamino)benzene-1,3-disulfonic acid
CID 123727868
naphthalene-1,3,8-trisulfonic acid
CID 18676649
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9,11,13,23,25-hexaene-11,12,24-trisulfonic acid
CID 4564160
4-methyl-5-sulfinobenzene-1,3-disulfonic acid
CID 23591716
13,16,19,22,25,39,42,45,48,51-decaoxaheptacyclo[35.15.1.111,27.05,52.07,12.026,31.033,38]tetrapentaconta-1,3,5(52),7(12),8,10,26(31),27,29,33(38),34,36-dodecaene-3,9,29,35-tetrasulfonic acid
CID 12022434

Frequently Asked Questions

What is the IUPAC name of CID 16683653?
The IUPAC name of CID 16683653 (CID 16683653) is not available.
What is the SMILES notation for CID 16683653?
The canonical SMILES for CID 16683653 is O=S(=O)(O)c1cc2c(c(S(=O)(=O)O)c1)O[Sb]1(O2)Oc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2O1.[Na].
What is the InChIKey of CID 16683653?
The InChIKey is OHUSAWWZDQBBQJ-UHFFFAOYSA-J. The full InChI is InChI=1S/2C6H6O8S2.Na.Sb/c2*7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14;;/h2*1-2,7-8H,(H,9,10,11)(H,12,13,14);;/q;;;+4/p-4.
What are the key properties of CID 16683653?
CID 16683653 has a molecular weight of 681.20 g/mol, XLogP of -1.03, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 16683653 is sourced from PubChem (CID 16683653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).