1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-hentetracontachloroicosyl hydrogen sulfite

C20HCl41O3S — CID 174474935

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-hentetracontachloroicosyl hydrogen sulfite
SMILESO=S(O)OC(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)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
InChIInChI=1S/C20HCl41O3S/c21-1(22,3(25,26)5(29,30)7(33,34)9(37,38)11(41,42)13(45,46)15(49,50)17(53,54)19(57,58)59)2(23,24)4(27,28)6(31,32)8(35,36)10(39,40)12(43,44)14(47,48)16(51,52)18(55,56)20(60,61)64-65(62)63/h(H,62,63)
InChIKeySNGKJSBLXSKDLX-UHFFFAOYSA-N
MW1774.86 g/mol
LogP23.77
Rot. Bonds20

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-hentetracontachloroicosyl hydrogen sulfite

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-hentetracontachloroicosyl hydrogen sulfite (PubChem CID 174474935) has the molecular formula C20HCl41O3S and a molecular weight of 1774.86 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-hentetracontachloroicosyl hydrogen sulfite.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-hentetracontachloroicosyl hydrogen sulfite
PubChem CID174474935
Molecular FormulaC20HCl41O3S
Molecular Weight1774.86 g/mol
Exact Mass1754.69
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-hentetracontachloroicosyl hydrogen sulfite
SMILESO=S(O)OC(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)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
InChIInChI=1S/C20HCl41O3S/c21-1(22,3(25,26)5(29,30)7(33,34)9(37,38)11(41,42)13(45,46)15(49,50)17(53,54)19(57,58)59)2(23,24)4(27,28)6(31,32)8(35,36)10(39,40)12(43,44)14(47,48)16(51,52)18(55,56)20(60,61)64-65(62)63/h(H,62,63)
InChIKeySNGKJSBLXSKDLX-UHFFFAOYSA-N
XLogP23.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001774.86
LogP ≤ 523.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-hentetracontachloroicosyl hydrogen sulfite 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
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecachlorohexane-1-sulfinic acid
CID 174795508
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tetratriacontachlorohexadecane
CID 172862092
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecachlorooctyl 2-methylprop-2-enoate
CID 172707833
2-fluoropropan-2-yl hydrogen sulfite
CID 87625431
2,3-dimethylbutan-2-yl hydrogen sulfite
CID 57072346
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecachlorodecanal
CID 173310299
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecachloro-3-(1,1,2,2,2-pentachloroethyl)-2-(trichloromethyl)undec-2-enoic acid
CID 172719134
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosachloroundecane
CID 102151886
silver;sulfino hydrogen sulfite
CID 174707247
1,2,2,3,3,4,4,5,5,6,6,6-dodecachlorohexan-1-ol
CID 87603621
2,2,3,3,4,4,4-heptachlorobutanoyl 2,2,3,3,4,4,4-heptachlorobutanoate
CID 130331707

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-hentetracontachloroicosyl hydrogen sulfite?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-hentetracontachloroicosyl hydrogen sulfite (CID 174474935) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-hentetracontachloroicosyl hydrogen sulfite.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-hentetracontachloroicosyl hydrogen sulfite?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-hentetracontachloroicosyl hydrogen sulfite is O=S(O)OC(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)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.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-hentetracontachloroicosyl hydrogen sulfite?
The InChIKey is SNGKJSBLXSKDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20HCl41O3S/c21-1(22,3(25,26)5(29,30)7(33,34)9(37,38)11(41,42)13(45,46)15(49,50)17(53,54)19(57,58)59)2(23,24)4(27,28)6(31,32)8(35,36)10(39,40)12(43,44)14(47,48)16(51,52)18(55,56)20(60,61)64-65(62)63/h(H,62,63).
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-hentetracontachloroicosyl hydrogen sulfite?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-hentetracontachloroicosyl hydrogen sulfite has a molecular weight of 1774.86 g/mol, XLogP of 23.77, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-hentetracontachloroicosyl hydrogen sulfite is sourced from PubChem (CID 174474935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).