disodium;dodecyl ethoxy sulfate;1,2,3,4,5,6-hexachlorocyclohexane;hydride

C20H38Cl6Na2O5S — CID 173417436

IUPACdisodium;dodecyl ethoxy sulfate;1,2,3,4,5,6-hexachlorocyclohexane;hydride
SMILESCCCCCCCCCCCCOS(=O)(=O)OOCC.ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C14H30O5S.C6H6Cl6.2Na.2H/c1-3-5-6-7-8-9-10-11-12-13-14-18-20(15,16)19-17-4-2;7-1-2(8)4(10)6(12)5(11)3(1)9;;;;/h3-14H2,1-2H3;1-6H;;;;/q;;2*+1;2*-1
InChIKeyYYFWKEVBLRTWNX-UHFFFAOYSA-N
MW649.28 g/mol
LogP2.01
Rot. Bonds15

About disodium;dodecyl ethoxy sulfate;1,2,3,4,5,6-hexachlorocyclohexane;hydride

disodium;dodecyl ethoxy sulfate;1,2,3,4,5,6-hexachlorocyclohexane;hydride (PubChem CID 173417436) has the molecular formula C20H38Cl6Na2O5S and a molecular weight of 649.28 g/mol. Its IUPAC name is disodium;dodecyl ethoxy sulfate;1,2,3,4,5,6-hexachlorocyclohexane;hydride.

Molecular Properties

Compound Namedisodium;dodecyl ethoxy sulfate;1,2,3,4,5,6-hexachlorocyclohexane;hydride
PubChem CID173417436
Molecular FormulaC20H38Cl6Na2O5S
Molecular Weight649.28 g/mol
Exact Mass646.04
IUPAC Namedisodium;dodecyl ethoxy sulfate;1,2,3,4,5,6-hexachlorocyclohexane;hydride
SMILESCCCCCCCCCCCCOS(=O)(=O)OOCC.ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C14H30O5S.C6H6Cl6.2Na.2H/c1-3-5-6-7-8-9-10-11-12-13-14-18-20(15,16)19-17-4-2;7-1-2(8)4(10)6(12)5(11)3(1)9;;;;/h3-14H2,1-2H3;1-6H;;;;/q;;2*+1;2*-1
InChIKeyYYFWKEVBLRTWNX-UHFFFAOYSA-N
XLogP2.01
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.28
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

CID 88731684
CID 88731684
CID 87817922
CID 87817922
sodium dihexadecyl sulfate
CID 23616668
ethyl hexoxy sulfate
CID 174871914
2-ethoxyethyl undecoxy sulfate
CID 142735566
pentyl undecyl sulfate
CID 174900896
ditetracosyl sulfate
CID 101286725
sodium;didodecyl sulfate;hydride;sulfuric acid
CID 174107474
ethyl octyl sulfate
CID 22483719
butyl hexadecyl sulfate
CID 174632644
azanium didodecyl sulfate
CID 23617704
magnesium dihexyl sulfate
CID 21125103

Frequently Asked Questions

What is the IUPAC name of disodium;dodecyl ethoxy sulfate;1,2,3,4,5,6-hexachlorocyclohexane;hydride?
The IUPAC name of disodium;dodecyl ethoxy sulfate;1,2,3,4,5,6-hexachlorocyclohexane;hydride (CID 173417436) is disodium;dodecyl ethoxy sulfate;1,2,3,4,5,6-hexachlorocyclohexane;hydride.
What is the SMILES notation for disodium;dodecyl ethoxy sulfate;1,2,3,4,5,6-hexachlorocyclohexane;hydride?
The canonical SMILES for disodium;dodecyl ethoxy sulfate;1,2,3,4,5,6-hexachlorocyclohexane;hydride is CCCCCCCCCCCCOS(=O)(=O)OOCC.ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;dodecyl ethoxy sulfate;1,2,3,4,5,6-hexachlorocyclohexane;hydride?
The InChIKey is YYFWKEVBLRTWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O5S.C6H6Cl6.2Na.2H/c1-3-5-6-7-8-9-10-11-12-13-14-18-20(15,16)19-17-4-2;7-1-2(8)4(10)6(12)5(11)3(1)9;;;;/h3-14H2,1-2H3;1-6H;;;;/q;;2*+1;2*-1.
What are the key properties of disodium;dodecyl ethoxy sulfate;1,2,3,4,5,6-hexachlorocyclohexane;hydride?
disodium;dodecyl ethoxy sulfate;1,2,3,4,5,6-hexachlorocyclohexane;hydride has a molecular weight of 649.28 g/mol, XLogP of 2.01, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;dodecyl ethoxy sulfate;1,2,3,4,5,6-hexachlorocyclohexane;hydride is sourced from PubChem (CID 173417436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).