calcium;5-heptyl-2-hydroxy-4-phenoxybenzenesulfonic acid;5-heptyl-2-oxido-4-phenoxybenzenesulfonate

C38H46CaO10S2 — CID 101292063

IUPACcalcium;5-heptyl-2-hydroxy-4-phenoxybenzenesulfonic acid;5-heptyl-2-oxido-4-phenoxybenzenesulfonate
SMILESCCCCCCCc1cc(S(=O)(=O)O)c(O)cc1Oc1ccccc1.CCCCCCCc1cc(S(=O)(=O)[O-])c([O-])cc1Oc1ccccc1.[Ca+2]
InChIInChI=1S/2C19H24O5S.Ca/c2*1-2-3-4-5-7-10-15-13-19(25(21,22)23)17(20)14-18(15)24-16-11-8-6-9-12-16;/h2*6,8-9,11-14,20H,2-5,7,10H2,1H3,(H,21,22,23);/q;;+2/p-2
InChIKeyTWHDTXFKWZTEEF-UHFFFAOYSA-L
MW766.99 g/mol
LogP8.53
Rot. Bonds18

About calcium;5-heptyl-2-hydroxy-4-phenoxybenzenesulfonic acid;5-heptyl-2-oxido-4-phenoxybenzenesulfonate

calcium;5-heptyl-2-hydroxy-4-phenoxybenzenesulfonic acid;5-heptyl-2-oxido-4-phenoxybenzenesulfonate (PubChem CID 101292063) has the molecular formula C38H46CaO10S2 and a molecular weight of 766.99 g/mol. Its IUPAC name is calcium;5-heptyl-2-hydroxy-4-phenoxybenzenesulfonic acid;5-heptyl-2-oxido-4-phenoxybenzenesulfonate.

Molecular Properties

Compound Namecalcium;5-heptyl-2-hydroxy-4-phenoxybenzenesulfonic acid;5-heptyl-2-oxido-4-phenoxybenzenesulfonate
PubChem CID101292063
Molecular FormulaC38H46CaO10S2
Molecular Weight766.99 g/mol
Exact Mass766.22
IUPAC Namecalcium;5-heptyl-2-hydroxy-4-phenoxybenzenesulfonic acid;5-heptyl-2-oxido-4-phenoxybenzenesulfonate
SMILESCCCCCCCc1cc(S(=O)(=O)O)c(O)cc1Oc1ccccc1.CCCCCCCc1cc(S(=O)(=O)[O-])c([O-])cc1Oc1ccccc1.[Ca+2]
InChIInChI=1S/2C19H24O5S.Ca/c2*1-2-3-4-5-7-10-15-13-19(25(21,22)23)17(20)14-18(15)24-16-11-8-6-9-12-16;/h2*6,8-9,11-14,20H,2-5,7,10H2,1H3,(H,21,22,23);/q;;+2/p-2
InChIKeyTWHDTXFKWZTEEF-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'}

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Launch Full Analysis

Related Compounds

calcium;2-hydroxy-5-octyl-4-phenoxybenzenesulfonic acid;5-octyl-2-oxido-4-phenoxybenzenesulfonate
CID 101293763
calcium;5-hexyl-4-hydroxy-2-phenoxybenzenesulfonic acid;5-hexyl-4-oxido-2-phenoxybenzenesulfonate
CID 101291226
4-dodecyl-2-hydroxy-5-phenoxybenzenesulfonic acid
CID 101295926
potassium 5-heptyl-2-phenoxy-4-sulfophenolate
CID 101291934
potassium 4-nonyl-2-phenoxy-5-sulfophenolate
CID 101294397
2-hexyl-5-hydroxy-4-phenoxybenzenesulfonic acid
CID 101291180
5-hydroxy-4-phenoxy-2-undecylbenzenesulfonic acid
CID 101295460
4-hydroxy-2-nonyl-5-phenoxybenzenesulfonic acid
CID 101294163
5-hydroxy-4-phenoxy-2-tridecylbenzenesulfonic acid
CID 101296418
calcium;2-(4-heptyl-3-hydroxyphenoxy)benzenesulfonic acid;2-(4-heptyl-3-oxidophenoxy)benzenesulfonate
CID 101292143
calcium;5-(2-hydroxyphenoxy)-2-nonylbenzenesulfonic acid;2-nonyl-5-(2-oxidophenoxy)benzenesulfonate
CID 101294533
calcium;2-decyl-6-hydroxy-4-phenoxybenzenesulfonic acid;2-decyl-6-oxido-4-phenoxybenzenesulfonate
CID 101295309

Frequently Asked Questions

What is the IUPAC name of calcium;5-heptyl-2-hydroxy-4-phenoxybenzenesulfonic acid;5-heptyl-2-oxido-4-phenoxybenzenesulfonate?
The IUPAC name of calcium;5-heptyl-2-hydroxy-4-phenoxybenzenesulfonic acid;5-heptyl-2-oxido-4-phenoxybenzenesulfonate (CID 101292063) is calcium;5-heptyl-2-hydroxy-4-phenoxybenzenesulfonic acid;5-heptyl-2-oxido-4-phenoxybenzenesulfonate.
What is the SMILES notation for calcium;5-heptyl-2-hydroxy-4-phenoxybenzenesulfonic acid;5-heptyl-2-oxido-4-phenoxybenzenesulfonate?
The canonical SMILES for calcium;5-heptyl-2-hydroxy-4-phenoxybenzenesulfonic acid;5-heptyl-2-oxido-4-phenoxybenzenesulfonate is CCCCCCCc1cc(S(=O)(=O)O)c(O)cc1Oc1ccccc1.CCCCCCCc1cc(S(=O)(=O)[O-])c([O-])cc1Oc1ccccc1.[Ca+2].
What is the InChIKey of calcium;5-heptyl-2-hydroxy-4-phenoxybenzenesulfonic acid;5-heptyl-2-oxido-4-phenoxybenzenesulfonate?
The InChIKey is TWHDTXFKWZTEEF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H24O5S.Ca/c2*1-2-3-4-5-7-10-15-13-19(25(21,22)23)17(20)14-18(15)24-16-11-8-6-9-12-16;/h2*6,8-9,11-14,20H,2-5,7,10H2,1H3,(H,21,22,23);/q;;+2/p-2.
What are the key properties of calcium;5-heptyl-2-hydroxy-4-phenoxybenzenesulfonic acid;5-heptyl-2-oxido-4-phenoxybenzenesulfonate?
calcium;5-heptyl-2-hydroxy-4-phenoxybenzenesulfonic acid;5-heptyl-2-oxido-4-phenoxybenzenesulfonate 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;5-heptyl-2-hydroxy-4-phenoxybenzenesulfonic acid;5-heptyl-2-oxido-4-phenoxybenzenesulfonate is sourced from PubChem (CID 101292063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).