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

C20H8Cl12O3S — CID 71310031

IUPAC(1S,4R,7S,16R)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene-11-sulfonic acid
SMILESO=S(=O)(O)c1ccc2c(c1)C1C(C3C2[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/C20H8Cl12O3S/c21-11-13(23)17(27)9-7(15(11,25)19(17,29)30)5-2-1-4(36(33,34)35)3-6(5)8-10(9)18(28)14(24)12(22)16(8,26)20(18,31)32/h1-3,7-10H,(H,33,34,35)/t7?,8?,9?,10?,15-,16+,17+,18-/m1/s1
InChIKeyVOMSORYMYIPQON-NNDHOTLMSA-N
MW753.78 g/mol
LogP9.04
Rot. Bonds1

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

(1S,4R,7S,16R)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene-11-sulfonic acid (PubChem CID 71310031) has the molecular formula C20H8Cl12O3S and a molecular weight of 753.78 g/mol. Its IUPAC name is (1S,4R,7S,16R)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachlorohexacyclo[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,4R,7S,16R)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene-11-sulfonic acid
PubChem CID71310031
Molecular FormulaC20H8Cl12O3S
Molecular Weight753.78 g/mol
Exact Mass747.65
IUPAC Name(1S,4R,7S,16R)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene-11-sulfonic acid
SMILESO=S(=O)(O)c1ccc2c(c1)C1C(C3C2[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/C20H8Cl12O3S/c21-11-13(23)17(27)9-7(15(11,25)19(17,29)30)5-2-1-4(36(33,34)35)3-6(5)8-10(9)18(28)14(24)12(22)16(8,26)20(18,31)32/h1-3,7-10H,(H,33,34,35)/t7?,8?,9?,10?,15-,16+,17+,18-/m1/s1
InChIKeyVOMSORYMYIPQON-NNDHOTLMSA-N
XLogP9.04
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.78
LogP ≤ 59.04
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,4R,7S,16R)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachlorohexacyclo[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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Related Compounds

(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
(1S,2R,3R,4S,7S,8R,15S,16S)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-11-iodo-12-nitrohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene
CID 99656397
9,10-dihydroxy-9,10-dihydroanthracene-2-sulfonic acid
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azane;1,3-dichloro-2-benzothiophene-5-sulfonic acid
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CID 54603804
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benzene;4-chlorobenzenesulfonic acid
CID 159988924
4-chlorobenzenesulfonic acid;hydrazine
CID 157127100
(1R,2R,3S,6R,7S)-1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]deca-4,8-dien-3-ol
CID 100972507
7-chloro-9,10-dioxoanthracene-2-sulfonic acid
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Frequently Asked Questions

What is the IUPAC name of (1S,4R,7S,16R)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachlorohexacyclo[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,4R,7S,16R)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene-11-sulfonic acid (CID 71310031) is (1S,4R,7S,16R)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachlorohexacyclo[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,4R,7S,16R)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachlorohexacyclo[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,4R,7S,16R)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene-11-sulfonic acid is O=S(=O)(O)c1ccc2c(c1)C1C(C3C2[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,4R,7S,16R)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachlorohexacyclo[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 VOMSORYMYIPQON-NNDHOTLMSA-N. The full InChI is InChI=1S/C20H8Cl12O3S/c21-11-13(23)17(27)9-7(15(11,25)19(17,29)30)5-2-1-4(36(33,34)35)3-6(5)8-10(9)18(28)14(24)12(22)16(8,26)20(18,31)32/h1-3,7-10H,(H,33,34,35)/t7?,8?,9?,10?,15-,16+,17+,18-/m1/s1.
What are the key properties of (1S,4R,7S,16R)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene-11-sulfonic acid?
(1S,4R,7S,16R)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachlorohexacyclo[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 753.78 g/mol, XLogP of 9.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7S,16R)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachlorohexacyclo[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 71310031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).