calcium;2-(4-heptyl-3-hydroxyphenoxy)benzenesulfonic acid;2-(4-heptyl-3-oxidophenoxy)benzenesulfonate

C38H46CaO10S2 — CID 101292143

IUPACcalcium;2-(4-heptyl-3-hydroxyphenoxy)benzenesulfonic acid;2-(4-heptyl-3-oxidophenoxy)benzenesulfonate
SMILESCCCCCCCc1ccc(Oc2ccccc2S(=O)(=O)O)cc1O.CCCCCCCc1ccc(Oc2ccccc2S(=O)(=O)[O-])cc1[O-].[Ca+2]
InChIInChI=1S/2C19H24O5S.Ca/c2*1-2-3-4-5-6-9-15-12-13-16(14-17(15)20)24-18-10-7-8-11-19(18)25(21,22)23;/h2*7-8,10-14,20H,2-6,9H2,1H3,(H,21,22,23);/q;;+2/p-2
InChIKeyRKFUEOWPZQNRDC-UHFFFAOYSA-L
MW766.99 g/mol
LogP8.53
Rot. Bonds18

About calcium;2-(4-heptyl-3-hydroxyphenoxy)benzenesulfonic acid;2-(4-heptyl-3-oxidophenoxy)benzenesulfonate

calcium;2-(4-heptyl-3-hydroxyphenoxy)benzenesulfonic acid;2-(4-heptyl-3-oxidophenoxy)benzenesulfonate (PubChem CID 101292143) has the molecular formula C38H46CaO10S2 and a molecular weight of 766.99 g/mol. Its IUPAC name is calcium;2-(4-heptyl-3-hydroxyphenoxy)benzenesulfonic acid;2-(4-heptyl-3-oxidophenoxy)benzenesulfonate.

Molecular Properties

Compound Namecalcium;2-(4-heptyl-3-hydroxyphenoxy)benzenesulfonic acid;2-(4-heptyl-3-oxidophenoxy)benzenesulfonate
PubChem CID101292143
Molecular FormulaC38H46CaO10S2
Molecular Weight766.99 g/mol
Exact Mass766.22
IUPAC Namecalcium;2-(4-heptyl-3-hydroxyphenoxy)benzenesulfonic acid;2-(4-heptyl-3-oxidophenoxy)benzenesulfonate
SMILESCCCCCCCc1ccc(Oc2ccccc2S(=O)(=O)O)cc1O.CCCCCCCc1ccc(Oc2ccccc2S(=O)(=O)[O-])cc1[O-].[Ca+2]
InChIInChI=1S/2C19H24O5S.Ca/c2*1-2-3-4-5-6-9-15-12-13-16(14-17(15)20)24-18-10-7-8-11-19(18)25(21,22)23;/h2*7-8,10-14,20H,2-6,9H2,1H3,(H,21,22,23);/q;;+2/p-2
InChIKeyRKFUEOWPZQNRDC-UHFFFAOYSA-L
XLogP8.53
TPSA173.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.99
LogP ≤ 58.53
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'}

Analyze calcium;2-(4-heptyl-3-hydroxyphenoxy)benzenesulfonic acid;2-(4-heptyl-3-oxidophenoxy)benzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

sodium 2-hexyl-5-(2-sulfophenoxy)phenolate
CID 101291519
2-(3-hydroxy-4-tetradecylphenoxy)benzenesulfonic acid
CID 101297030
calcium;5-(2-hydroxyphenoxy)-2-nonylbenzenesulfonic acid;2-nonyl-5-(2-oxidophenoxy)benzenesulfonate
CID 101294533
calcium;4-(3-hydroxy-4-octylphenoxy)benzenesulfonic acid;4-(4-octyl-3-oxidophenoxy)benzenesulfonate
CID 101294115
sodium 2-heptyl-4-(2-sulfophenoxy)phenolate
CID 101291911
calcium;5-hexyl-4-hydroxy-2-phenoxybenzenesulfonic acid;5-hexyl-4-oxido-2-phenoxybenzenesulfonate
CID 101291226
calcium;2-(2-hydroxy-6-undecylphenoxy)benzenesulfonic acid;2-(2-oxido-6-undecylphenoxy)benzenesulfonate
CID 101295860
calcium;2-(3-hydroxy-2-tridecylphenoxy)benzenesulfonic acid;2-(3-oxido-2-tridecylphenoxy)benzenesulfonate
CID 101296813
2-heptyl-5-(2-hydroxyphenoxy)benzenesulfonic acid
CID 101291770
potassium 2-(3-sulfo-4-tetradecylphenoxy)phenolate
CID 101297124
2-hydroxy-4-(2-undecylphenoxy)benzenesulfonic acid
CID 101295576
2-hydroxy-4-(2-tetradecylphenoxy)benzenesulfonic acid
CID 101297014

Frequently Asked Questions

What is the IUPAC name of calcium;2-(4-heptyl-3-hydroxyphenoxy)benzenesulfonic acid;2-(4-heptyl-3-oxidophenoxy)benzenesulfonate?
The IUPAC name of calcium;2-(4-heptyl-3-hydroxyphenoxy)benzenesulfonic acid;2-(4-heptyl-3-oxidophenoxy)benzenesulfonate (CID 101292143) is calcium;2-(4-heptyl-3-hydroxyphenoxy)benzenesulfonic acid;2-(4-heptyl-3-oxidophenoxy)benzenesulfonate.
What is the SMILES notation for calcium;2-(4-heptyl-3-hydroxyphenoxy)benzenesulfonic acid;2-(4-heptyl-3-oxidophenoxy)benzenesulfonate?
The canonical SMILES for calcium;2-(4-heptyl-3-hydroxyphenoxy)benzenesulfonic acid;2-(4-heptyl-3-oxidophenoxy)benzenesulfonate is CCCCCCCc1ccc(Oc2ccccc2S(=O)(=O)O)cc1O.CCCCCCCc1ccc(Oc2ccccc2S(=O)(=O)[O-])cc1[O-].[Ca+2].
What is the InChIKey of calcium;2-(4-heptyl-3-hydroxyphenoxy)benzenesulfonic acid;2-(4-heptyl-3-oxidophenoxy)benzenesulfonate?
The InChIKey is RKFUEOWPZQNRDC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H24O5S.Ca/c2*1-2-3-4-5-6-9-15-12-13-16(14-17(15)20)24-18-10-7-8-11-19(18)25(21,22)23;/h2*7-8,10-14,20H,2-6,9H2,1H3,(H,21,22,23);/q;;+2/p-2.
What are the key properties of calcium;2-(4-heptyl-3-hydroxyphenoxy)benzenesulfonic acid;2-(4-heptyl-3-oxidophenoxy)benzenesulfonate?
calcium;2-(4-heptyl-3-hydroxyphenoxy)benzenesulfonic acid;2-(4-heptyl-3-oxidophenoxy)benzenesulfonate has a molecular weight of 766.99 g/mol, XLogP of 8.53, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-(4-heptyl-3-hydroxyphenoxy)benzenesulfonic acid;2-(4-heptyl-3-oxidophenoxy)benzenesulfonate is sourced from PubChem (CID 101292143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).