(1S,2R,3S,4S,7S,8R,15S,16S)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-12-methylhexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene-11-sulfonic acid

C21H10Cl12O3S — CID 99656364

IUPAC(1S,2R,3S,4S,7S,8R,15S,16S)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-12-methylhexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene-11-sulfonic acid
SMILESCc1cc2c(cc1S(=O)(=O)O)[C@H]1[C@H]([C@@H]3[C@@H]2[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C21H10Cl12O3S/c1-4-2-5-6(3-7(4)37(34,35)36)9-11(19(29)15(25)13(23)17(9,27)21(19,32)33)10-8(5)16(26)12(22)14(24)18(10,28)20(16,30)31/h2-3,8-11H,1H3,(H,34,35,36)/t8-,9+,10+,11-,16+,17+,18+,19+/m1/s1
InChIKeyCPOACDLLNDIBSL-YYAFQOKQSA-N
MW767.81 g/mol
LogP9.35
Rot. Bonds1

About (1S,2R,3S,4S,7S,8R,15S,16S)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-12-methylhexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene-11-sulfonic acid

(1S,2R,3S,4S,7S,8R,15S,16S)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-12-methylhexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene-11-sulfonic acid (PubChem CID 99656364) has the molecular formula C21H10Cl12O3S and a molecular weight of 767.81 g/mol. Its IUPAC name is (1S,2R,3S,4S,7S,8R,15S,16S)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-12-methylhexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene-11-sulfonic acid.

Molecular Properties

Compound Name(1S,2R,3S,4S,7S,8R,15S,16S)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-12-methylhexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene-11-sulfonic acid
PubChem CID99656364
Molecular FormulaC21H10Cl12O3S
Molecular Weight767.81 g/mol
Exact Mass761.66
IUPAC Name(1S,2R,3S,4S,7S,8R,15S,16S)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-12-methylhexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene-11-sulfonic acid
SMILESCc1cc2c(cc1S(=O)(=O)O)[C@H]1[C@H]([C@@H]3[C@@H]2[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C21H10Cl12O3S/c1-4-2-5-6(3-7(4)37(34,35)36)9-11(19(29)15(25)13(23)17(9,27)21(19,32)33)10-8(5)16(26)12(22)14(24)18(10,28)20(16,30)31/h2-3,8-11H,1H3,(H,34,35,36)/t8-,9+,10+,11-,16+,17+,18+,19+/m1/s1
InChIKeyCPOACDLLNDIBSL-YYAFQOKQSA-N
XLogP9.35
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.81
LogP ≤ 59.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,3S,4S,7S,8R,15S,16S)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-12-methylhexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene-11-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S,7S,8R,15S,16S)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-12-methylhexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene-11-sulfonic acid?
The IUPAC name of (1S,2R,3S,4S,7S,8R,15S,16S)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-12-methylhexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene-11-sulfonic acid (CID 99656364) is (1S,2R,3S,4S,7S,8R,15S,16S)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-12-methylhexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene-11-sulfonic acid.
What is the SMILES notation for (1S,2R,3S,4S,7S,8R,15S,16S)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-12-methylhexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene-11-sulfonic acid?
The canonical SMILES for (1S,2R,3S,4S,7S,8R,15S,16S)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-12-methylhexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene-11-sulfonic acid is Cc1cc2c(cc1S(=O)(=O)O)[C@H]1[C@H]([C@@H]3[C@@H]2[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl.
What is the InChIKey of (1S,2R,3S,4S,7S,8R,15S,16S)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-12-methylhexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene-11-sulfonic acid?
The InChIKey is CPOACDLLNDIBSL-YYAFQOKQSA-N. The full InChI is InChI=1S/C21H10Cl12O3S/c1-4-2-5-6(3-7(4)37(34,35)36)9-11(19(29)15(25)13(23)17(9,27)21(19,32)33)10-8(5)16(26)12(22)14(24)18(10,28)20(16,30)31/h2-3,8-11H,1H3,(H,34,35,36)/t8-,9+,10+,11-,16+,17+,18+,19+/m1/s1.
What are the key properties of (1S,2R,3S,4S,7S,8R,15S,16S)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-12-methylhexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene-11-sulfonic acid?
(1S,2R,3S,4S,7S,8R,15S,16S)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-12-methylhexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene-11-sulfonic acid has a molecular weight of 767.81 g/mol, XLogP of 9.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S,7S,8R,15S,16S)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-12-methylhexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene-11-sulfonic acid is sourced from PubChem (CID 99656364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).