calcium bis(2-sulfohexadecanoate)

C32H62CaO10S2 — CID 139656098

IUPACcalcium bis(2-sulfohexadecanoate)
SMILESCCCCCCCCCCCCCCC(C(=O)[O-])S(=O)(=O)O.CCCCCCCCCCCCCCC(C(=O)[O-])S(=O)(=O)O.[Ca+2]
InChIInChI=1S/2C16H32O5S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16(17)18)22(19,20)21;/h2*15H,2-14H2,1H3,(H,17,18)(H,19,20,21);/q;;+2/p-2
InChIKeyFSQCWBVHPACWFR-UHFFFAOYSA-L
MW711.05 g/mol
LogP5.79
Rot. Bonds30

About calcium bis(2-sulfohexadecanoate)

calcium bis(2-sulfohexadecanoate) (PubChem CID 139656098) has the molecular formula C32H62CaO10S2 and a molecular weight of 711.05 g/mol. Its IUPAC name is calcium bis(2-sulfohexadecanoate).

Molecular Properties

Compound Namecalcium bis(2-sulfohexadecanoate)
PubChem CID139656098
Molecular FormulaC32H62CaO10S2
Molecular Weight711.05 g/mol
Exact Mass710.34
IUPAC Namecalcium bis(2-sulfohexadecanoate)
SMILESCCCCCCCCCCCCCCC(C(=O)[O-])S(=O)(=O)O.CCCCCCCCCCCCCCC(C(=O)[O-])S(=O)(=O)O.[Ca+2]
InChIInChI=1S/2C16H32O5S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16(17)18)22(19,20)21;/h2*15H,2-14H2,1H3,(H,17,18)(H,19,20,21);/q;;+2/p-2
InChIKeyFSQCWBVHPACWFR-UHFFFAOYSA-L
XLogP5.79
TPSA189.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.05
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

potassium 2-sulfohexadecanoate
CID 87204101
sodium 2-sulfododecanoate
CID 23687743
disodium;hexadecane;2-sulfobutanedioate
CID 173377291
(2R)-1-ethoxy-1-oxodocosane-2-sulfonic acid
CID 98160424
(2R)-1-ethoxy-1-oxododecane-2-sulfonic acid
CID 96570930
1-oxo-1-phosphanyloxydodecane-2-sulfonic acid
CID 139630899
1-hexoxy-1-oxododecane-2-sulfonic acid
CID 19930611
dilithium;2-decylpropanedioate
CID 139411609
disilver;2-nonylpropanedioate
CID 22008246
sodium;bis(dodecanoic acid);4-hydroxy-4-oxo-2-sulfobutanoate
CID 157219630
2-(3,3,3-trifluoropropylsulfonyl)heptanoate
CID 150787717
lithium;potassium;2-octylpropanedioate
CID 139411809

Frequently Asked Questions

What is the IUPAC name of calcium bis(2-sulfohexadecanoate)?
The IUPAC name of calcium bis(2-sulfohexadecanoate) (CID 139656098) is calcium bis(2-sulfohexadecanoate).
What is the SMILES notation for calcium bis(2-sulfohexadecanoate)?
The canonical SMILES for calcium bis(2-sulfohexadecanoate) is CCCCCCCCCCCCCCC(C(=O)[O-])S(=O)(=O)O.CCCCCCCCCCCCCCC(C(=O)[O-])S(=O)(=O)O.[Ca+2].
What is the InChIKey of calcium bis(2-sulfohexadecanoate)?
The InChIKey is FSQCWBVHPACWFR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H32O5S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16(17)18)22(19,20)21;/h2*15H,2-14H2,1H3,(H,17,18)(H,19,20,21);/q;;+2/p-2.
What are the key properties of calcium bis(2-sulfohexadecanoate)?
calcium bis(2-sulfohexadecanoate) has a molecular weight of 711.05 g/mol, XLogP of 5.79, 30 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-sulfohexadecanoate) is sourced from PubChem (CID 139656098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).