calcium;4-hydroxy-2-(2-octylphenoxy)benzenesulfonic acid;2-(2-octylphenoxy)-4-oxidobenzenesulfonate

C40H50CaO10S2 — CID 101293984

IUPACcalcium;4-hydroxy-2-(2-octylphenoxy)benzenesulfonic acid;2-(2-octylphenoxy)-4-oxidobenzenesulfonate
SMILESCCCCCCCCc1ccccc1Oc1cc(O)ccc1S(=O)(=O)O.CCCCCCCCc1ccccc1Oc1cc([O-])ccc1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C20H26O5S.Ca/c2*1-2-3-4-5-6-7-10-16-11-8-9-12-18(16)25-19-15-17(21)13-14-20(19)26(22,23)24;/h2*8-9,11-15,21H,2-7,10H2,1H3,(H,22,23,24);/q;;+2/p-2
InChIKeyQKUVTHDAJGMZFO-UHFFFAOYSA-L
MW795.04 g/mol
LogP9.31
Rot. Bonds20

About calcium;4-hydroxy-2-(2-octylphenoxy)benzenesulfonic acid;2-(2-octylphenoxy)-4-oxidobenzenesulfonate

calcium;4-hydroxy-2-(2-octylphenoxy)benzenesulfonic acid;2-(2-octylphenoxy)-4-oxidobenzenesulfonate (PubChem CID 101293984) has the molecular formula C40H50CaO10S2 and a molecular weight of 795.04 g/mol. Its IUPAC name is calcium;4-hydroxy-2-(2-octylphenoxy)benzenesulfonic acid;2-(2-octylphenoxy)-4-oxidobenzenesulfonate.

Molecular Properties

Compound Namecalcium;4-hydroxy-2-(2-octylphenoxy)benzenesulfonic acid;2-(2-octylphenoxy)-4-oxidobenzenesulfonate
PubChem CID101293984
Molecular FormulaC40H50CaO10S2
Molecular Weight795.04 g/mol
Exact Mass794.25
IUPAC Namecalcium;4-hydroxy-2-(2-octylphenoxy)benzenesulfonic acid;2-(2-octylphenoxy)-4-oxidobenzenesulfonate
SMILESCCCCCCCCc1ccccc1Oc1cc(O)ccc1S(=O)(=O)O.CCCCCCCCc1ccccc1Oc1cc([O-])ccc1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C20H26O5S.Ca/c2*1-2-3-4-5-6-7-10-16-11-8-9-12-18(16)25-19-15-17(21)13-14-20(19)26(22,23)24;/h2*8-9,11-15,21H,2-7,10H2,1H3,(H,22,23,24);/q;;+2/p-2
InChIKeyQKUVTHDAJGMZFO-UHFFFAOYSA-L
XLogP9.31
TPSA173.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.04
LogP ≤ 59.31
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-2-(2-tridecylphenoxy)benzenesulfonic acid;4-oxido-2-(2-tridecylphenoxy)benzenesulfonate
CID 101296785
calcium;4-hydroxy-2-(2-nonylphenoxy)benzenesulfonic acid;2-(2-nonylphenoxy)-4-oxidobenzenesulfonate
CID 101294554
sodium 3-(2-octylphenoxy)-4-sulfophenolate
CID 101293840
sodium 4-hexyl-3-(2-sulfophenoxy)phenolate
CID 101291531
sodium 3-sulfo-4-(2-undecylphenoxy)phenolate
CID 101295527
5-hydroxy-2-(2-tridecylphenoxy)benzenesulfonic acid
CID 101296486
calcium;4-hydroxy-2-tetradecylbenzenesulfonic acid;4-oxido-2-tetradecylbenzenesulfonate
CID 101301542
sodium 4-(2-sulfophenoxy)-3-tetradecylphenolate
CID 101297035
calcium;2-(4-heptyl-3-hydroxyphenoxy)benzenesulfonic acid;2-(4-heptyl-3-oxidophenoxy)benzenesulfonate
CID 101292143
2-hydroxy-4-(2-tetradecylphenoxy)benzenesulfonic acid
CID 101297014
2-hydroxy-4-(2-undecylphenoxy)benzenesulfonic acid
CID 101295576
calcium;2-(2-hydroxy-6-undecylphenoxy)benzenesulfonic acid;2-(2-oxido-6-undecylphenoxy)benzenesulfonate
CID 101295860

Frequently Asked Questions

What is the IUPAC name of calcium;4-hydroxy-2-(2-octylphenoxy)benzenesulfonic acid;2-(2-octylphenoxy)-4-oxidobenzenesulfonate?
The IUPAC name of calcium;4-hydroxy-2-(2-octylphenoxy)benzenesulfonic acid;2-(2-octylphenoxy)-4-oxidobenzenesulfonate (CID 101293984) is calcium;4-hydroxy-2-(2-octylphenoxy)benzenesulfonic acid;2-(2-octylphenoxy)-4-oxidobenzenesulfonate.
What is the SMILES notation for calcium;4-hydroxy-2-(2-octylphenoxy)benzenesulfonic acid;2-(2-octylphenoxy)-4-oxidobenzenesulfonate?
The canonical SMILES for calcium;4-hydroxy-2-(2-octylphenoxy)benzenesulfonic acid;2-(2-octylphenoxy)-4-oxidobenzenesulfonate is CCCCCCCCc1ccccc1Oc1cc(O)ccc1S(=O)(=O)O.CCCCCCCCc1ccccc1Oc1cc([O-])ccc1S(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium;4-hydroxy-2-(2-octylphenoxy)benzenesulfonic acid;2-(2-octylphenoxy)-4-oxidobenzenesulfonate?
The InChIKey is QKUVTHDAJGMZFO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H26O5S.Ca/c2*1-2-3-4-5-6-7-10-16-11-8-9-12-18(16)25-19-15-17(21)13-14-20(19)26(22,23)24;/h2*8-9,11-15,21H,2-7,10H2,1H3,(H,22,23,24);/q;;+2/p-2.
What are the key properties of calcium;4-hydroxy-2-(2-octylphenoxy)benzenesulfonic acid;2-(2-octylphenoxy)-4-oxidobenzenesulfonate?
calcium;4-hydroxy-2-(2-octylphenoxy)benzenesulfonic acid;2-(2-octylphenoxy)-4-oxidobenzenesulfonate has a molecular weight of 795.04 g/mol, XLogP of 9.31, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;4-hydroxy-2-(2-octylphenoxy)benzenesulfonic acid;2-(2-octylphenoxy)-4-oxidobenzenesulfonate is sourced from PubChem (CID 101293984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).