calcium;benzene-1,3-dicarboxylate;hydroxy(tripropyl)-λ4-sulfane

C17H26CaO5S — CID 140686054

IUPACcalcium;benzene-1,3-dicarboxylate;hydroxy(tripropyl)-λ4-sulfane
SMILESCCCS(O)(CCC)CCC.O=C([O-])c1cccc(C(=O)[O-])c1.[Ca+2]
InChIInChI=1S/C9H22OS.C8H6O4.Ca/c1-4-7-11(10,8-5-2)9-6-3;9-7(10)5-2-1-3-6(4-5)8(11)12;/h10H,4-9H2,1-3H3;1-4H,(H,9,10)(H,11,12);/q;;+2/p-2
InChIKeyPMCOQWIEOJTZSV-UHFFFAOYSA-L
MW382.54 g/mol
LogP1.53
Rot. Bonds8

About calcium;benzene-1,3-dicarboxylate;hydroxy(tripropyl)-λ4-sulfane

calcium;benzene-1,3-dicarboxylate;hydroxy(tripropyl)-λ4-sulfane (PubChem CID 140686054) has the molecular formula C17H26CaO5S and a molecular weight of 382.54 g/mol. Its IUPAC name is calcium;benzene-1,3-dicarboxylate;hydroxy(tripropyl)-λ4-sulfane.

Molecular Properties

Compound Namecalcium;benzene-1,3-dicarboxylate;hydroxy(tripropyl)-λ4-sulfane
PubChem CID140686054
Molecular FormulaC17H26CaO5S
Molecular Weight382.54 g/mol
Exact Mass382.11
IUPAC Namecalcium;benzene-1,3-dicarboxylate;hydroxy(tripropyl)-λ4-sulfane
SMILESCCCS(O)(CCC)CCC.O=C([O-])c1cccc(C(=O)[O-])c1.[Ca+2]
InChIInChI=1S/C9H22OS.C8H6O4.Ca/c1-4-7-11(10,8-5-2)9-6-3;9-7(10)5-2-1-3-6(4-5)8(11)12;/h10H,4-9H2,1-3H3;1-4H,(H,9,10)(H,11,12);/q;;+2/p-2
InChIKeyPMCOQWIEOJTZSV-UHFFFAOYSA-L
XLogP1.53
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

bis(benzene-1,3-dicarboxylate);ruthenium(4+)
CID 88500443
benzene-1,3-dicarboxylate;lead(2+)
CID 56842371
calcium;3-carboxybenzoate;hydroxide
CID 140685957
lithium 3-butylbenzoate
CID 101299949
calcium bis(3-sulfooxycarbonylbenzoate)
CID 87276360
benzene-1,3-dicarboxylate;bis(tributyl(phenyl)azanium)
CID 141320241
sodium 3-pentylbenzoate
CID 169082106
3-octylbenzoate
CID 140615261
sodium 3-carboxybenzoate
CID 23668865
5-(propylsulfonylamino)benzene-1,3-dicarboxylate
CID 140695291
dipotassium;3-sulfidocarbonylbenzoate
CID 141023598
gallium tris(3-methylbenzoate)
CID 22604030

Frequently Asked Questions

What is the IUPAC name of calcium;benzene-1,3-dicarboxylate;hydroxy(tripropyl)-λ4-sulfane?
The IUPAC name of calcium;benzene-1,3-dicarboxylate;hydroxy(tripropyl)-λ4-sulfane (CID 140686054) is calcium;benzene-1,3-dicarboxylate;hydroxy(tripropyl)-λ4-sulfane.
What is the SMILES notation for calcium;benzene-1,3-dicarboxylate;hydroxy(tripropyl)-λ4-sulfane?
The canonical SMILES for calcium;benzene-1,3-dicarboxylate;hydroxy(tripropyl)-λ4-sulfane is CCCS(O)(CCC)CCC.O=C([O-])c1cccc(C(=O)[O-])c1.[Ca+2].
What is the InChIKey of calcium;benzene-1,3-dicarboxylate;hydroxy(tripropyl)-λ4-sulfane?
The InChIKey is PMCOQWIEOJTZSV-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H22OS.C8H6O4.Ca/c1-4-7-11(10,8-5-2)9-6-3;9-7(10)5-2-1-3-6(4-5)8(11)12;/h10H,4-9H2,1-3H3;1-4H,(H,9,10)(H,11,12);/q;;+2/p-2.
What are the key properties of calcium;benzene-1,3-dicarboxylate;hydroxy(tripropyl)-λ4-sulfane?
calcium;benzene-1,3-dicarboxylate;hydroxy(tripropyl)-λ4-sulfane has a molecular weight of 382.54 g/mol, XLogP of 1.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;benzene-1,3-dicarboxylate;hydroxy(tripropyl)-λ4-sulfane is sourced from PubChem (CID 140686054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).