calcium 3-prop-1-en-2-ylbenzene-1,2-disulfonate

C9H8CaO6S2 — CID 126569049

IUPACcalcium 3-prop-1-en-2-ylbenzene-1,2-disulfonate
SMILESC=C(C)c1cccc(S(=O)(=O)[O-])c1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/C9H10O6S2.Ca/c1-6(2)7-4-3-5-8(16(10,11)12)9(7)17(13,14)15;/h3-5H,1H2,2H3,(H,10,11,12)(H,13,14,15);/q;+2/p-2
InChIKeyZSFMHBQDDYXGOH-UHFFFAOYSA-L
MW316.37 g/mol
LogP0.15
Rot. Bonds3

About calcium 3-prop-1-en-2-ylbenzene-1,2-disulfonate

calcium 3-prop-1-en-2-ylbenzene-1,2-disulfonate (PubChem CID 126569049) has the molecular formula C9H8CaO6S2 and a molecular weight of 316.37 g/mol. Its IUPAC name is calcium 3-prop-1-en-2-ylbenzene-1,2-disulfonate.

Molecular Properties

Compound Namecalcium 3-prop-1-en-2-ylbenzene-1,2-disulfonate
PubChem CID126569049
Molecular FormulaC9H8CaO6S2
Molecular Weight316.37 g/mol
Exact Mass315.94
IUPAC Namecalcium 3-prop-1-en-2-ylbenzene-1,2-disulfonate
SMILESC=C(C)c1cccc(S(=O)(=O)[O-])c1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/C9H10O6S2.Ca/c1-6(2)7-4-3-5-8(16(10,11)12)9(7)17(13,14)15;/h3-5H,1H2,2H3,(H,10,11,12)(H,13,14,15);/q;+2/p-2
InChIKeyZSFMHBQDDYXGOH-UHFFFAOYSA-L
XLogP0.15
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-prop-1-en-2-ylbenzenesulfonate
CID 23706375
tripotassium;benzene-1,2,3-trisulfonate
CID 139908271
lithium 1,2-bis(prop-1-en-2-yl)benzene
CID 22717015
sodium 2-acetyl-6-hydroxybenzenesulfonate
CID 23674837
lithium 2-prop-1-en-2-ylbenzoate
CID 102161119
triazanium;3-sulfonatophthalate
CID 172692318
2-methyl-6-sulfonatobenzoate
CID 20760991
1,2-bis(prop-1-en-2-yl)benzene;hydrogen peroxide
CID 175029396
sodium 2-(2-methylprop-2-enoyloxy)benzenesulfonate
CID 23690021
dilithium;4-prop-1-en-2-yl-3-sulfonaphthalene-1,2-disulfonate
CID 126569166
disodium;5-sulfonatonaphthalene-1-carboxylate
CID 160700903
dilithium;2-aminobenzene-1,3-disulfonate
CID 101305541

Frequently Asked Questions

What is the IUPAC name of calcium 3-prop-1-en-2-ylbenzene-1,2-disulfonate?
The IUPAC name of calcium 3-prop-1-en-2-ylbenzene-1,2-disulfonate (CID 126569049) is calcium 3-prop-1-en-2-ylbenzene-1,2-disulfonate.
What is the SMILES notation for calcium 3-prop-1-en-2-ylbenzene-1,2-disulfonate?
The canonical SMILES for calcium 3-prop-1-en-2-ylbenzene-1,2-disulfonate is C=C(C)c1cccc(S(=O)(=O)[O-])c1S(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium 3-prop-1-en-2-ylbenzene-1,2-disulfonate?
The InChIKey is ZSFMHBQDDYXGOH-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H10O6S2.Ca/c1-6(2)7-4-3-5-8(16(10,11)12)9(7)17(13,14)15;/h3-5H,1H2,2H3,(H,10,11,12)(H,13,14,15);/q;+2/p-2.
What are the key properties of calcium 3-prop-1-en-2-ylbenzene-1,2-disulfonate?
calcium 3-prop-1-en-2-ylbenzene-1,2-disulfonate has a molecular weight of 316.37 g/mol, XLogP of 0.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 3-prop-1-en-2-ylbenzene-1,2-disulfonate is sourced from PubChem (CID 126569049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).