tricalcium;bis(naphthalene-1-sulfonate);dicarbonate

C22H14Ca3O12S2 — CID 173383364

IUPACtricalcium;bis(naphthalene-1-sulfonate);dicarbonate
SMILESO=C([O-])[O-].O=C([O-])[O-].O=S(=O)([O-])c1cccc2ccccc12.O=S(=O)([O-])c1cccc2ccccc12.[Ca+2].[Ca+2].[Ca+2]
InChIInChI=1S/2C10H8O3S.2CH2O3.3Ca/c2*11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;2*2-1(3)4;;;/h2*1-7H,(H,11,12,13);2*(H2,2,3,4);;;/q;;;;3*+2/p-6
InChIKeyXFTCYPLZKRSROV-UHFFFAOYSA-H
MW654.71 g/mol
LogP-2.55
Rot. Bonds2

About tricalcium;bis(naphthalene-1-sulfonate);dicarbonate

tricalcium;bis(naphthalene-1-sulfonate);dicarbonate (PubChem CID 173383364) has the molecular formula C22H14Ca3O12S2 and a molecular weight of 654.71 g/mol. Its IUPAC name is tricalcium;bis(naphthalene-1-sulfonate);dicarbonate.

Molecular Properties

Compound Nametricalcium;bis(naphthalene-1-sulfonate);dicarbonate
PubChem CID173383364
Molecular FormulaC22H14Ca3O12S2
Molecular Weight654.71 g/mol
Exact Mass653.88
IUPAC Nametricalcium;bis(naphthalene-1-sulfonate);dicarbonate
SMILESO=C([O-])[O-].O=C([O-])[O-].O=S(=O)([O-])c1cccc2ccccc12.O=S(=O)([O-])c1cccc2ccccc12.[Ca+2].[Ca+2].[Ca+2]
InChIInChI=1S/2C10H8O3S.2CH2O3.3Ca/c2*11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;2*2-1(3)4;;;/h2*1-7H,(H,11,12,13);2*(H2,2,3,4);;;/q;;;;3*+2/p-6
InChIKeyXFTCYPLZKRSROV-UHFFFAOYSA-H
XLogP-2.55
TPSA240.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.71
LogP ≤ 5-2.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

sodium;formamide;naphthalene-1-sulfonate
CID 159698402
naphthalene-1-sulfonic acid
CID 158712346
disodium;5-sulfonatonaphthalene-1-carboxylate
CID 160700903
aluminum naphthalene-1-sulfonic acid
CID 19753639
CID 87877281
CID 87877281
5-sulfonaphthalene-1-sulfonate
CID 3517121
disodium;anthracene-1,5-disulfonate
CID 87786614
naphthalene-1-sulfonic acid;propan-2-one
CID 159625116
pentacalcium;tetrakis(naphthalene-1-sulfonate);tetrakis(nonane);diphenoxide
CID 173434604
lithium;hydride;naphthalene-1-sulfonic acid;hydrate
CID 173436914
potassium;hydride;naphthalene-1-sulfonic acid
CID 173036389
sodium;formaldehyde;naphthalene-1-sulfonate;propan-2-yl naphthalene-1-sulfonate
CID 174934330

Frequently Asked Questions

What is the IUPAC name of tricalcium;bis(naphthalene-1-sulfonate);dicarbonate?
The IUPAC name of tricalcium;bis(naphthalene-1-sulfonate);dicarbonate (CID 173383364) is tricalcium;bis(naphthalene-1-sulfonate);dicarbonate.
What is the SMILES notation for tricalcium;bis(naphthalene-1-sulfonate);dicarbonate?
The canonical SMILES for tricalcium;bis(naphthalene-1-sulfonate);dicarbonate is O=C([O-])[O-].O=C([O-])[O-].O=S(=O)([O-])c1cccc2ccccc12.O=S(=O)([O-])c1cccc2ccccc12.[Ca+2].[Ca+2].[Ca+2].
What is the InChIKey of tricalcium;bis(naphthalene-1-sulfonate);dicarbonate?
The InChIKey is XFTCYPLZKRSROV-UHFFFAOYSA-H. The full InChI is InChI=1S/2C10H8O3S.2CH2O3.3Ca/c2*11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;2*2-1(3)4;;;/h2*1-7H,(H,11,12,13);2*(H2,2,3,4);;;/q;;;;3*+2/p-6.
What are the key properties of tricalcium;bis(naphthalene-1-sulfonate);dicarbonate?
tricalcium;bis(naphthalene-1-sulfonate);dicarbonate has a molecular weight of 654.71 g/mol, XLogP of -2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tricalcium;bis(naphthalene-1-sulfonate);dicarbonate is sourced from PubChem (CID 173383364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).