4-[[11,17,23-tris[(4-chlorosulfonylphenyl)methyl]-25,26,27,28-tetrahydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]benzenesulfonyl chloride

C56H44Cl4O12S4 — CID 101149896

IUPAC4-[[11,17,23-tris[(4-chlorosulfonylphenyl)methyl]-25,26,27,28-tetrahydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(Cc2cc3c(O)c(c2)Cc2cc(Cc4ccc(S(=O)(=O)Cl)cc4)cc(c2O)Cc2cc(Cc4ccc(S(=O)(=O)Cl)cc4)cc(c2O)Cc2cc(Cc4ccc(S(=O)(=O)Cl)cc4)cc(c2O)C3)cc1
InChIInChI=1S/C56H44Cl4O12S4/c57-73(65,66)49-9-1-33(2-10-49)17-37-21-41-29-43-23-38(18-34-3-11-50(12-4-34)74(58,67)68)25-45(54(43)62)31-47-27-40(20-36-7-15-52(16-8-36)76(60,71)72)28-48(56(47)64)32-46-26-39(19-35-5-13-51(14-6-35)75(59,69)70)24-44(55(46)63)30-42(22-37)53(41)61/h1-16,21-28,61-64H,17-20,29-32H2
InChIKeyXELIPRGSYIULNX-UHFFFAOYSA-N
MW1179.04 g/mol
LogP11.26
Rot. Bonds12

About 4-[[11,17,23-tris[(4-chlorosulfonylphenyl)methyl]-25,26,27,28-tetrahydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]benzenesulfonyl chloride

4-[[11,17,23-tris[(4-chlorosulfonylphenyl)methyl]-25,26,27,28-tetrahydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]benzenesulfonyl chloride (PubChem CID 101149896) has the molecular formula C56H44Cl4O12S4 and a molecular weight of 1179.04 g/mol. Its IUPAC name is 4-[[11,17,23-tris[(4-chlorosulfonylphenyl)methyl]-25,26,27,28-tetrahydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-[[11,17,23-tris[(4-chlorosulfonylphenyl)methyl]-25,26,27,28-tetrahydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]benzenesulfonyl chloride
PubChem CID101149896
Molecular FormulaC56H44Cl4O12S4
Molecular Weight1179.04 g/mol
Exact Mass1176.05
IUPAC Name4-[[11,17,23-tris[(4-chlorosulfonylphenyl)methyl]-25,26,27,28-tetrahydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(Cc2cc3c(O)c(c2)Cc2cc(Cc4ccc(S(=O)(=O)Cl)cc4)cc(c2O)Cc2cc(Cc4ccc(S(=O)(=O)Cl)cc4)cc(c2O)Cc2cc(Cc4ccc(S(=O)(=O)Cl)cc4)cc(c2O)C3)cc1
InChIInChI=1S/C56H44Cl4O12S4/c57-73(65,66)49-9-1-33(2-10-49)17-37-21-41-29-43-23-38(18-34-3-11-50(12-4-34)74(58,67)68)25-45(54(43)62)31-47-27-40(20-36-7-15-52(16-8-36)76(60,71)72)28-48(56(47)64)32-46-26-39(19-35-5-13-51(14-6-35)75(59,69)70)24-44(55(46)63)30-42(22-37)53(41)61/h1-16,21-28,61-64H,17-20,29-32H2
InChIKeyXELIPRGSYIULNX-UHFFFAOYSA-N
XLogP11.26
TPSA217.48 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001179.04
LogP ≤ 511.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 4-[[11,17,23-tris[(4-chlorosulfonylphenyl)methyl]-25,26,27,28-tetrahydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]benzenesulfonyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[11,17,23-tris[(4-chlorosulfonylphenyl)methyl]-25,26,27,28-tetrahydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]benzenesulfonyl chloride?
The IUPAC name of 4-[[11,17,23-tris[(4-chlorosulfonylphenyl)methyl]-25,26,27,28-tetrahydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]benzenesulfonyl chloride (CID 101149896) is 4-[[11,17,23-tris[(4-chlorosulfonylphenyl)methyl]-25,26,27,28-tetrahydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]benzenesulfonyl chloride.
What is the SMILES notation for 4-[[11,17,23-tris[(4-chlorosulfonylphenyl)methyl]-25,26,27,28-tetrahydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]benzenesulfonyl chloride?
The canonical SMILES for 4-[[11,17,23-tris[(4-chlorosulfonylphenyl)methyl]-25,26,27,28-tetrahydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]benzenesulfonyl chloride is O=S(=O)(Cl)c1ccc(Cc2cc3c(O)c(c2)Cc2cc(Cc4ccc(S(=O)(=O)Cl)cc4)cc(c2O)Cc2cc(Cc4ccc(S(=O)(=O)Cl)cc4)cc(c2O)Cc2cc(Cc4ccc(S(=O)(=O)Cl)cc4)cc(c2O)C3)cc1.
What is the InChIKey of 4-[[11,17,23-tris[(4-chlorosulfonylphenyl)methyl]-25,26,27,28-tetrahydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]benzenesulfonyl chloride?
The InChIKey is XELIPRGSYIULNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H44Cl4O12S4/c57-73(65,66)49-9-1-33(2-10-49)17-37-21-41-29-43-23-38(18-34-3-11-50(12-4-34)74(58,67)68)25-45(54(43)62)31-47-27-40(20-36-7-15-52(16-8-36)76(60,71)72)28-48(56(47)64)32-46-26-39(19-35-5-13-51(14-6-35)75(59,69)70)24-44(55(46)63)30-42(22-37)53(41)61/h1-16,21-28,61-64H,17-20,29-32H2.
What are the key properties of 4-[[11,17,23-tris[(4-chlorosulfonylphenyl)methyl]-25,26,27,28-tetrahydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]benzenesulfonyl chloride?
4-[[11,17,23-tris[(4-chlorosulfonylphenyl)methyl]-25,26,27,28-tetrahydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]benzenesulfonyl chloride has a molecular weight of 1179.04 g/mol, XLogP of 11.26, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[11,17,23-tris[(4-chlorosulfonylphenyl)methyl]-25,26,27,28-tetrahydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]benzenesulfonyl chloride is sourced from PubChem (CID 101149896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).