calcium;3-(2-hexylphenoxy)-4-hydroxybenzenesulfonic acid;3-(2-hexylphenoxy)-4-oxidobenzenesulfonate

C36H42CaO10S2 — CID 101291480

IUPACcalcium;3-(2-hexylphenoxy)-4-hydroxybenzenesulfonic acid;3-(2-hexylphenoxy)-4-oxidobenzenesulfonate
SMILESCCCCCCc1ccccc1Oc1cc(S(=O)(=O)O)ccc1O.CCCCCCc1ccccc1Oc1cc(S(=O)(=O)[O-])ccc1[O-].[Ca+2]
InChIInChI=1S/2C18H22O5S.Ca/c2*1-2-3-4-5-8-14-9-6-7-10-17(14)23-18-13-15(24(20,21)22)11-12-16(18)19;/h2*6-7,9-13,19H,2-5,8H2,1H3,(H,20,21,22);/q;;+2/p-2
InChIKeyFZMJQCINLCSBNC-UHFFFAOYSA-L
MW738.93 g/mol
LogP7.75
Rot. Bonds16

About calcium;3-(2-hexylphenoxy)-4-hydroxybenzenesulfonic acid;3-(2-hexylphenoxy)-4-oxidobenzenesulfonate

calcium;3-(2-hexylphenoxy)-4-hydroxybenzenesulfonic acid;3-(2-hexylphenoxy)-4-oxidobenzenesulfonate (PubChem CID 101291480) has the molecular formula C36H42CaO10S2 and a molecular weight of 738.93 g/mol. Its IUPAC name is calcium;3-(2-hexylphenoxy)-4-hydroxybenzenesulfonic acid;3-(2-hexylphenoxy)-4-oxidobenzenesulfonate.

Molecular Properties

Compound Namecalcium;3-(2-hexylphenoxy)-4-hydroxybenzenesulfonic acid;3-(2-hexylphenoxy)-4-oxidobenzenesulfonate
PubChem CID101291480
Molecular FormulaC36H42CaO10S2
Molecular Weight738.93 g/mol
Exact Mass738.18
IUPAC Namecalcium;3-(2-hexylphenoxy)-4-hydroxybenzenesulfonic acid;3-(2-hexylphenoxy)-4-oxidobenzenesulfonate
SMILESCCCCCCc1ccccc1Oc1cc(S(=O)(=O)O)ccc1O.CCCCCCc1ccccc1Oc1cc(S(=O)(=O)[O-])ccc1[O-].[Ca+2]
InChIInChI=1S/2C18H22O5S.Ca/c2*1-2-3-4-5-8-14-9-6-7-10-17(14)23-18-13-15(24(20,21)22)11-12-16(18)19;/h2*6-7,9-13,19H,2-5,8H2,1H3,(H,20,21,22);/q;;+2/p-2
InChIKeyFZMJQCINLCSBNC-UHFFFAOYSA-L
XLogP7.75
TPSA173.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.93
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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;4-hydroxy-3-(2-tetradecylphenoxy)benzenesulfonic acid;4-oxido-3-(2-tetradecylphenoxy)benzenesulfonate
CID 101297280
potassium 4-sulfo-2-(2-undecylphenoxy)phenolate
CID 101295722
3-(2-hydroxyphenoxy)-4-tridecylbenzenesulfonic acid
CID 101296462
calcium;2-(2-hydroxyphenoxy)-6-octylbenzenesulfonic acid;2-octyl-6-(2-oxidophenoxy)benzenesulfonate
CID 101293948
calcium;3-(2-hydroxy-5-tridecylphenoxy)benzenesulfonic acid;3-(2-oxido-5-tridecylphenoxy)benzenesulfonate
CID 101296821
potassium 2-(2-heptylphenoxy)-5-sulfophenolate
CID 101292001
3-heptyl-4-(2-hydroxyphenoxy)benzenesulfonic acid
CID 101291788
calcium;2-(2-hexylphenoxy)-6-hydroxybenzenesulfonic acid;2-(2-hexylphenoxy)-6-oxidobenzenesulfonate
CID 101291459
calcium;4-hydroxy-3-tridecylbenzenesulfonic acid;4-oxido-3-tridecylbenzenesulfonate
CID 101301503
calcium;4-(2-hydroxy-5-tridecylphenoxy)benzenesulfonic acid;4-(2-oxido-5-tridecylphenoxy)benzenesulfonate
CID 101296831
calcium;3-(4-hydroxy-3-nonylphenoxy)benzenesulfonic acid;3-(3-nonyl-4-oxidophenoxy)benzenesulfonate
CID 101294606
calcium;3-(3-hydroxyphenoxy)-4-octylbenzenesulfonic acid;4-octyl-3-(3-oxidophenoxy)benzenesulfonate
CID 101293970

Frequently Asked Questions

What is the IUPAC name of calcium;3-(2-hexylphenoxy)-4-hydroxybenzenesulfonic acid;3-(2-hexylphenoxy)-4-oxidobenzenesulfonate?
The IUPAC name of calcium;3-(2-hexylphenoxy)-4-hydroxybenzenesulfonic acid;3-(2-hexylphenoxy)-4-oxidobenzenesulfonate (CID 101291480) is calcium;3-(2-hexylphenoxy)-4-hydroxybenzenesulfonic acid;3-(2-hexylphenoxy)-4-oxidobenzenesulfonate.
What is the SMILES notation for calcium;3-(2-hexylphenoxy)-4-hydroxybenzenesulfonic acid;3-(2-hexylphenoxy)-4-oxidobenzenesulfonate?
The canonical SMILES for calcium;3-(2-hexylphenoxy)-4-hydroxybenzenesulfonic acid;3-(2-hexylphenoxy)-4-oxidobenzenesulfonate is CCCCCCc1ccccc1Oc1cc(S(=O)(=O)O)ccc1O.CCCCCCc1ccccc1Oc1cc(S(=O)(=O)[O-])ccc1[O-].[Ca+2].
What is the InChIKey of calcium;3-(2-hexylphenoxy)-4-hydroxybenzenesulfonic acid;3-(2-hexylphenoxy)-4-oxidobenzenesulfonate?
The InChIKey is FZMJQCINLCSBNC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H22O5S.Ca/c2*1-2-3-4-5-8-14-9-6-7-10-17(14)23-18-13-15(24(20,21)22)11-12-16(18)19;/h2*6-7,9-13,19H,2-5,8H2,1H3,(H,20,21,22);/q;;+2/p-2.
What are the key properties of calcium;3-(2-hexylphenoxy)-4-hydroxybenzenesulfonic acid;3-(2-hexylphenoxy)-4-oxidobenzenesulfonate?
calcium;3-(2-hexylphenoxy)-4-hydroxybenzenesulfonic acid;3-(2-hexylphenoxy)-4-oxidobenzenesulfonate has a molecular weight of 738.93 g/mol, XLogP of 7.75, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;3-(2-hexylphenoxy)-4-hydroxybenzenesulfonic acid;3-(2-hexylphenoxy)-4-oxidobenzenesulfonate is sourced from PubChem (CID 101291480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).