calcium bis(4-(2-dodecoxycarbonylbenzoyl)oxybutane-1-sulfonate)

C48H74CaO14S2 — CID 101305188

IUPACcalcium bis(4-(2-dodecoxycarbonylbenzoyl)oxybutane-1-sulfonate)
SMILESCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCS(=O)(=O)[O-].CCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C24H38O7S.Ca/c2*1-2-3-4-5-6-7-8-9-10-13-18-30-23(25)21-16-11-12-17-22(21)24(26)31-19-14-15-20-32(27,28)29;/h2*11-12,16-17H,2-10,13-15,18-20H2,1H3,(H,27,28,29);/q;;+2/p-2
InChIKeyPEBIMWVDVYZULF-UHFFFAOYSA-L
MW979.32 g/mol
LogP10.11
Rot. Bonds36

About calcium bis(4-(2-dodecoxycarbonylbenzoyl)oxybutane-1-sulfonate)

calcium bis(4-(2-dodecoxycarbonylbenzoyl)oxybutane-1-sulfonate) (PubChem CID 101305188) has the molecular formula C48H74CaO14S2 and a molecular weight of 979.32 g/mol. Its IUPAC name is calcium bis(4-(2-dodecoxycarbonylbenzoyl)oxybutane-1-sulfonate).

Molecular Properties

Compound Namecalcium bis(4-(2-dodecoxycarbonylbenzoyl)oxybutane-1-sulfonate)
PubChem CID101305188
Molecular FormulaC48H74CaO14S2
Molecular Weight979.32 g/mol
Exact Mass978.41
IUPAC Namecalcium bis(4-(2-dodecoxycarbonylbenzoyl)oxybutane-1-sulfonate)
SMILESCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCS(=O)(=O)[O-].CCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C24H38O7S.Ca/c2*1-2-3-4-5-6-7-8-9-10-13-18-30-23(25)21-16-11-12-17-22(21)24(26)31-19-14-15-20-32(27,28)29;/h2*11-12,16-17H,2-10,13-15,18-20H2,1H3,(H,27,28,29);/q;;+2/p-2
InChIKeyPEBIMWVDVYZULF-UHFFFAOYSA-L
XLogP10.11
TPSA219.60 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds36
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500979.32
LogP ≤ 510.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

calcium bis(4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate)
CID 101305212
potassium 4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate
CID 101305059
calcium bis(3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate)
CID 101305129
sodium 4-(2-henicosoxycarbonylbenzoyl)oxybutane-1-sulfonate
CID 101304905
calcium bis(3-(2-tetradecoxycarbonylbenzoyl)oxypropane-1-sulfonate)
CID 101305138
calcium bis(2-(2-tetracosoxycarbonylbenzoyl)oxyethanesulfonate)
CID 101305117
calcium bis(2-(2-octadecoxycarbonylbenzoyl)oxyethanesulfonate)
CID 101305105
potassium 3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate
CID 101304976
calcium bis(2-(2-hexadecoxycarbonylbenzoyl)oxyethanesulfonate)
CID 101305101
potassium 2-(2-nonoxycarbonylbenzoyl)oxyethanesulfonate
CID 101304934
sodium 2-(2-icosoxycarbonylbenzoyl)oxyethanesulfonate
CID 101304675
4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonic acid
CID 101304882

Frequently Asked Questions

What is the IUPAC name of calcium bis(4-(2-dodecoxycarbonylbenzoyl)oxybutane-1-sulfonate)?
The IUPAC name of calcium bis(4-(2-dodecoxycarbonylbenzoyl)oxybutane-1-sulfonate) (CID 101305188) is calcium bis(4-(2-dodecoxycarbonylbenzoyl)oxybutane-1-sulfonate).
What is the SMILES notation for calcium bis(4-(2-dodecoxycarbonylbenzoyl)oxybutane-1-sulfonate)?
The canonical SMILES for calcium bis(4-(2-dodecoxycarbonylbenzoyl)oxybutane-1-sulfonate) is CCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCS(=O)(=O)[O-].CCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCS(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(4-(2-dodecoxycarbonylbenzoyl)oxybutane-1-sulfonate)?
The InChIKey is PEBIMWVDVYZULF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H38O7S.Ca/c2*1-2-3-4-5-6-7-8-9-10-13-18-30-23(25)21-16-11-12-17-22(21)24(26)31-19-14-15-20-32(27,28)29;/h2*11-12,16-17H,2-10,13-15,18-20H2,1H3,(H,27,28,29);/q;;+2/p-2.
What are the key properties of calcium bis(4-(2-dodecoxycarbonylbenzoyl)oxybutane-1-sulfonate)?
calcium bis(4-(2-dodecoxycarbonylbenzoyl)oxybutane-1-sulfonate) has a molecular weight of 979.32 g/mol, XLogP of 10.11, 36 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(4-(2-dodecoxycarbonylbenzoyl)oxybutane-1-sulfonate) is sourced from PubChem (CID 101305188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).