sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosachlorododecane-1-sulfonate

C12Cl25NaO3S — CID 174462244

IUPACsodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosachlorododecane-1-sulfonate
SMILESO=S(=O)([O-])C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl.[Na+]
InChIInChI=1S/C12HCl25O3S.Na/c13-1(14,3(17,18)5(21,22)7(25,26)9(29,30)11(33,34)35)2(15,16)4(19,20)6(23,24)8(27,28)10(31,32)12(36,37)41(38,39)40;/h(H,38,39,40);/q;+1/p-1
InChIKeyPIPBGAFJTVREJT-UHFFFAOYSA-M
MW1133.51 g/mol
LogP10.78
Rot. Bonds11

About sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosachlorododecane-1-sulfonate

sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosachlorododecane-1-sulfonate (PubChem CID 174462244) has the molecular formula C12Cl25NaO3S and a molecular weight of 1133.51 g/mol. Its IUPAC name is sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosachlorododecane-1-sulfonate.

Molecular Properties

Compound Namesodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosachlorododecane-1-sulfonate
PubChem CID174462244
Molecular FormulaC12Cl25NaO3S
Molecular Weight1133.51 g/mol
Exact Mass1121.17
IUPAC Namesodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosachlorododecane-1-sulfonate
SMILESO=S(=O)([O-])C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl.[Na+]
InChIInChI=1S/C12HCl25O3S.Na/c13-1(14,3(17,18)5(21,22)7(25,26)9(29,30)11(33,34)35)2(15,16)4(19,20)6(23,24)8(27,28)10(31,32)12(36,37)41(38,39)40;/h(H,38,39,40);/q;+1/p-1
InChIKeyPIPBGAFJTVREJT-UHFFFAOYSA-M
XLogP10.78
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001133.51
LogP ≤ 510.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosachlorododecane-1-sulfonate with MolForge

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Related Compounds

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-hexatriacontachloroheptadecane;hydrogen sulfite
CID 174515956
CID 15787726
CID 15787726
sodium triiodomethanesulfonate
CID 157469024
[dichloro(phosphonato)methyl]-dioxido-oxo-λ5-phosphane;bis(lead(2+))
CID 88723359
sodium;iron(2+);hypochlorite;sulfate
CID 174965694
sodium 1,1-dibromoethanesulfonate
CID 23713258
sodium 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propane-2-sulfonate
CID 175688576
chromium(3+);sulfate;hexahydrate
CID 21126657
sodium;lanthanum(3+);disulfate
CID 160871042
lead(2+);stibane;sulfate
CID 175316158
trisodium;bromide;sulfate
CID 173076247
copper;tetrasodium;trisulfate
CID 158226440

Frequently Asked Questions

What is the IUPAC name of sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosachlorododecane-1-sulfonate?
The IUPAC name of sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosachlorododecane-1-sulfonate (CID 174462244) is sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosachlorododecane-1-sulfonate.
What is the SMILES notation for sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosachlorododecane-1-sulfonate?
The canonical SMILES for sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosachlorododecane-1-sulfonate is O=S(=O)([O-])C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl.[Na+].
What is the InChIKey of sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosachlorododecane-1-sulfonate?
The InChIKey is PIPBGAFJTVREJT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12HCl25O3S.Na/c13-1(14,3(17,18)5(21,22)7(25,26)9(29,30)11(33,34)35)2(15,16)4(19,20)6(23,24)8(27,28)10(31,32)12(36,37)41(38,39)40;/h(H,38,39,40);/q;+1/p-1.
What are the key properties of sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosachlorododecane-1-sulfonate?
sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosachlorododecane-1-sulfonate has a molecular weight of 1133.51 g/mol, XLogP of 10.78, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosachlorododecane-1-sulfonate is sourced from PubChem (CID 174462244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).