calcium;4-hydroxy-3-tridecylbenzenesulfonic acid;4-oxido-3-tridecylbenzenesulfonate

C38H62CaO8S2 — CID 101301503

IUPACcalcium;4-hydroxy-3-tridecylbenzenesulfonic acid;4-oxido-3-tridecylbenzenesulfonate
SMILESCCCCCCCCCCCCCc1cc(S(=O)(=O)O)ccc1O.CCCCCCCCCCCCCc1cc(S(=O)(=O)[O-])ccc1[O-].[Ca+2]
InChIInChI=1S/2C19H32O4S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-17-16-18(24(21,22)23)14-15-19(17)20;/h2*14-16,20H,2-13H2,1H3,(H,21,22,23);/q;;+2/p-2
InChIKeyQUSNTVWVKZBXJK-UHFFFAOYSA-L
MW751.12 g/mol
LogP9.63
Rot. Bonds26

About calcium;4-hydroxy-3-tridecylbenzenesulfonic acid;4-oxido-3-tridecylbenzenesulfonate

calcium;4-hydroxy-3-tridecylbenzenesulfonic acid;4-oxido-3-tridecylbenzenesulfonate (PubChem CID 101301503) has the molecular formula C38H62CaO8S2 and a molecular weight of 751.12 g/mol. Its IUPAC name is calcium;4-hydroxy-3-tridecylbenzenesulfonic acid;4-oxido-3-tridecylbenzenesulfonate.

Molecular Properties

Compound Namecalcium;4-hydroxy-3-tridecylbenzenesulfonic acid;4-oxido-3-tridecylbenzenesulfonate
PubChem CID101301503
Molecular FormulaC38H62CaO8S2
Molecular Weight751.12 g/mol
Exact Mass750.35
IUPAC Namecalcium;4-hydroxy-3-tridecylbenzenesulfonic acid;4-oxido-3-tridecylbenzenesulfonate
SMILESCCCCCCCCCCCCCc1cc(S(=O)(=O)O)ccc1O.CCCCCCCCCCCCCc1cc(S(=O)(=O)[O-])ccc1[O-].[Ca+2]
InChIInChI=1S/2C19H32O4S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-17-16-18(24(21,22)23)14-15-19(17)20;/h2*14-16,20H,2-13H2,1H3,(H,21,22,23);/q;;+2/p-2
InChIKeyQUSNTVWVKZBXJK-UHFFFAOYSA-L
XLogP9.63
TPSA154.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.12
LogP ≤ 59.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

calcium;3-(4-hydroxy-3-nonylphenoxy)benzenesulfonic acid;3-(3-nonyl-4-oxidophenoxy)benzenesulfonate
CID 101294606
calcium;4-hydroxy-3-(2-tetradecylphenoxy)benzenesulfonic acid;4-oxido-3-(2-tetradecylphenoxy)benzenesulfonate
CID 101297280
calcium;3-(2-hexylphenoxy)-4-hydroxybenzenesulfonic acid;3-(2-hexylphenoxy)-4-oxidobenzenesulfonate
CID 101291480
sodium 5-sulfo-2-tridecylphenolate
CID 101301489
4-(3-heptyl-4-hydroxyphenoxy)benzenesulfonic acid
CID 101291916
potassium 2-decyl-4-(4-sulfophenoxy)phenolate
CID 101295280
potassium 2-dodecyl-4-(4-sulfophenoxy)phenolate
CID 101296238
calcium;3-(2-hydroxy-5-tridecylphenoxy)benzenesulfonic acid;3-(2-oxido-5-tridecylphenoxy)benzenesulfonate
CID 101296821
calcium;4-(3-hydroxy-4-octylphenoxy)benzenesulfonic acid;4-(4-octyl-3-oxidophenoxy)benzenesulfonate
CID 101294115
6,7-di(tridecyl)naphthalene-2-sulfonic acid
CID 101319669
calcium;4-(2-hydroxy-5-tridecylphenoxy)benzenesulfonic acid;4-(2-oxido-5-tridecylphenoxy)benzenesulfonate
CID 101296831
calcium;3-(2-decyl-3-hydroxyphenoxy)benzenesulfonic acid;3-(2-decyl-3-oxidophenoxy)benzenesulfonate
CID 101295384

Frequently Asked Questions

What is the IUPAC name of calcium;4-hydroxy-3-tridecylbenzenesulfonic acid;4-oxido-3-tridecylbenzenesulfonate?
The IUPAC name of calcium;4-hydroxy-3-tridecylbenzenesulfonic acid;4-oxido-3-tridecylbenzenesulfonate (CID 101301503) is calcium;4-hydroxy-3-tridecylbenzenesulfonic acid;4-oxido-3-tridecylbenzenesulfonate.
What is the SMILES notation for calcium;4-hydroxy-3-tridecylbenzenesulfonic acid;4-oxido-3-tridecylbenzenesulfonate?
The canonical SMILES for calcium;4-hydroxy-3-tridecylbenzenesulfonic acid;4-oxido-3-tridecylbenzenesulfonate is CCCCCCCCCCCCCc1cc(S(=O)(=O)O)ccc1O.CCCCCCCCCCCCCc1cc(S(=O)(=O)[O-])ccc1[O-].[Ca+2].
What is the InChIKey of calcium;4-hydroxy-3-tridecylbenzenesulfonic acid;4-oxido-3-tridecylbenzenesulfonate?
The InChIKey is QUSNTVWVKZBXJK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H32O4S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-17-16-18(24(21,22)23)14-15-19(17)20;/h2*14-16,20H,2-13H2,1H3,(H,21,22,23);/q;;+2/p-2.
What are the key properties of calcium;4-hydroxy-3-tridecylbenzenesulfonic acid;4-oxido-3-tridecylbenzenesulfonate?
calcium;4-hydroxy-3-tridecylbenzenesulfonic acid;4-oxido-3-tridecylbenzenesulfonate has a molecular weight of 751.12 g/mol, XLogP of 9.63, 26 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;4-hydroxy-3-tridecylbenzenesulfonic acid;4-oxido-3-tridecylbenzenesulfonate is sourced from PubChem (CID 101301503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).