5-[4-[4-[4-[3,4-dimethyl-4-[4-[4-[4-[4-(2-methylbutan-2-ylsulfanyl)phenyl]sulfanylphenyl]sulfanyl-3-sulfobenzoyl]-2-sulfophenyl]hexan-3-yl]oxyphenyl]phenoxy]-3-sulfobenzoyl]-2-(2-methylbutan-2-yl)benzenesulfonic acid

C68H70O16S7 — CID 89201464

IUPAC5-[4-[4-[4-[3,4-dimethyl-4-[4-[4-[4-[4-(2-methylbutan-2-ylsulfanyl)phenyl]sulfanylphenyl]sulfanyl-3-sulfobenzoyl]-2-sulfophenyl]hexan-3-yl]oxyphenyl]phenoxy]-3-sulfobenzoyl]-2-(2-methylbutan-2-yl)benzenesulfonic acid
SMILESCCC(C)(C)Sc1ccc(Sc2ccc(Sc3ccc(C(=O)c4ccc(C(C)(CC)C(C)(CC)Oc5ccc(-c6ccc(Oc7ccc(C(=O)c8ccc(C(C)(C)CC)c(S(=O)(=O)O)c8)cc7S(=O)(=O)O)cc6)cc5)c(S(=O)(=O)O)c4)cc3S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C68H70O16S7/c1-11-65(5,6)55-35-19-45(39-59(55)88(71,72)73)63(69)47-21-37-57(61(41-47)90(77,78)79)83-49-23-15-43(16-24-49)44-17-25-50(26-18-44)84-68(10,14-4)67(9,13-3)56-36-20-46(40-60(56)89(74,75)76)64(70)48-22-38-58(62(42-48)91(80,81)82)86-53-29-27-51(28-30-53)85-52-31-33-54(34-32-52)87-66(7,8)12-2/h15-42H,11-14H2,1-10H3,(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)
InChIKeyGEEMMTDLKJEFLX-UHFFFAOYSA-N
MW1367.76 g/mol
LogP16.78
Rot. Bonds26

About 5-[4-[4-[4-[3,4-dimethyl-4-[4-[4-[4-[4-(2-methylbutan-2-ylsulfanyl)phenyl]sulfanylphenyl]sulfanyl-3-sulfobenzoyl]-2-sulfophenyl]hexan-3-yl]oxyphenyl]phenoxy]-3-sulfobenzoyl]-2-(2-methylbutan-2-yl)benzenesulfonic acid

5-[4-[4-[4-[3,4-dimethyl-4-[4-[4-[4-[4-(2-methylbutan-2-ylsulfanyl)phenyl]sulfanylphenyl]sulfanyl-3-sulfobenzoyl]-2-sulfophenyl]hexan-3-yl]oxyphenyl]phenoxy]-3-sulfobenzoyl]-2-(2-methylbutan-2-yl)benzenesulfonic acid (PubChem CID 89201464) has the molecular formula C68H70O16S7 and a molecular weight of 1367.76 g/mol. Its IUPAC name is 5-[4-[4-[4-[3,4-dimethyl-4-[4-[4-[4-[4-(2-methylbutan-2-ylsulfanyl)phenyl]sulfanylphenyl]sulfanyl-3-sulfobenzoyl]-2-sulfophenyl]hexan-3-yl]oxyphenyl]phenoxy]-3-sulfobenzoyl]-2-(2-methylbutan-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name5-[4-[4-[4-[3,4-dimethyl-4-[4-[4-[4-[4-(2-methylbutan-2-ylsulfanyl)phenyl]sulfanylphenyl]sulfanyl-3-sulfobenzoyl]-2-sulfophenyl]hexan-3-yl]oxyphenyl]phenoxy]-3-sulfobenzoyl]-2-(2-methylbutan-2-yl)benzenesulfonic acid
PubChem CID89201464
Molecular FormulaC68H70O16S7
Molecular Weight1367.76 g/mol
Exact Mass1366.27
IUPAC Name5-[4-[4-[4-[3,4-dimethyl-4-[4-[4-[4-[4-(2-methylbutan-2-ylsulfanyl)phenyl]sulfanylphenyl]sulfanyl-3-sulfobenzoyl]-2-sulfophenyl]hexan-3-yl]oxyphenyl]phenoxy]-3-sulfobenzoyl]-2-(2-methylbutan-2-yl)benzenesulfonic acid
SMILESCCC(C)(C)Sc1ccc(Sc2ccc(Sc3ccc(C(=O)c4ccc(C(C)(CC)C(C)(CC)Oc5ccc(-c6ccc(Oc7ccc(C(=O)c8ccc(C(C)(C)CC)c(S(=O)(=O)O)c8)cc7S(=O)(=O)O)cc6)cc5)c(S(=O)(=O)O)c4)cc3S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C68H70O16S7/c1-11-65(5,6)55-35-19-45(39-59(55)88(71,72)73)63(69)47-21-37-57(61(41-47)90(77,78)79)83-49-23-15-43(16-24-49)44-17-25-50(26-18-44)84-68(10,14-4)67(9,13-3)56-36-20-46(40-60(56)89(74,75)76)64(70)48-22-38-58(62(42-48)91(80,81)82)86-53-29-27-51(28-30-53)85-52-31-33-54(34-32-52)87-66(7,8)12-2/h15-42H,11-14H2,1-10H3,(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)
InChIKeyGEEMMTDLKJEFLX-UHFFFAOYSA-N
XLogP16.78
TPSA270.08 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001367.76
LogP ≤ 516.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 5-[4-[4-[4-[3,4-dimethyl-4-[4-[4-[4-[4-(2-methylbutan-2-ylsulfanyl)phenyl]sulfanylphenyl]sulfanyl-3-sulfobenzoyl]-2-sulfophenyl]hexan-3-yl]oxyphenyl]phenoxy]-3-sulfobenzoyl]-2-(2-methylbutan-2-yl)benzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[4-[3,4-dimethyl-4-[4-[4-[4-[4-(2-methylbutan-2-ylsulfanyl)phenyl]sulfanylphenyl]sulfanyl-3-sulfobenzoyl]-2-sulfophenyl]hexan-3-yl]oxyphenyl]phenoxy]-3-sulfobenzoyl]-2-(2-methylbutan-2-yl)benzenesulfonic acid?
The IUPAC name of 5-[4-[4-[4-[3,4-dimethyl-4-[4-[4-[4-[4-(2-methylbutan-2-ylsulfanyl)phenyl]sulfanylphenyl]sulfanyl-3-sulfobenzoyl]-2-sulfophenyl]hexan-3-yl]oxyphenyl]phenoxy]-3-sulfobenzoyl]-2-(2-methylbutan-2-yl)benzenesulfonic acid (CID 89201464) is 5-[4-[4-[4-[3,4-dimethyl-4-[4-[4-[4-[4-(2-methylbutan-2-ylsulfanyl)phenyl]sulfanylphenyl]sulfanyl-3-sulfobenzoyl]-2-sulfophenyl]hexan-3-yl]oxyphenyl]phenoxy]-3-sulfobenzoyl]-2-(2-methylbutan-2-yl)benzenesulfonic acid.
What is the SMILES notation for 5-[4-[4-[4-[3,4-dimethyl-4-[4-[4-[4-[4-(2-methylbutan-2-ylsulfanyl)phenyl]sulfanylphenyl]sulfanyl-3-sulfobenzoyl]-2-sulfophenyl]hexan-3-yl]oxyphenyl]phenoxy]-3-sulfobenzoyl]-2-(2-methylbutan-2-yl)benzenesulfonic acid?
The canonical SMILES for 5-[4-[4-[4-[3,4-dimethyl-4-[4-[4-[4-[4-(2-methylbutan-2-ylsulfanyl)phenyl]sulfanylphenyl]sulfanyl-3-sulfobenzoyl]-2-sulfophenyl]hexan-3-yl]oxyphenyl]phenoxy]-3-sulfobenzoyl]-2-(2-methylbutan-2-yl)benzenesulfonic acid is CCC(C)(C)Sc1ccc(Sc2ccc(Sc3ccc(C(=O)c4ccc(C(C)(CC)C(C)(CC)Oc5ccc(-c6ccc(Oc7ccc(C(=O)c8ccc(C(C)(C)CC)c(S(=O)(=O)O)c8)cc7S(=O)(=O)O)cc6)cc5)c(S(=O)(=O)O)c4)cc3S(=O)(=O)O)cc2)cc1.
What is the InChIKey of 5-[4-[4-[4-[3,4-dimethyl-4-[4-[4-[4-[4-(2-methylbutan-2-ylsulfanyl)phenyl]sulfanylphenyl]sulfanyl-3-sulfobenzoyl]-2-sulfophenyl]hexan-3-yl]oxyphenyl]phenoxy]-3-sulfobenzoyl]-2-(2-methylbutan-2-yl)benzenesulfonic acid?
The InChIKey is GEEMMTDLKJEFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H70O16S7/c1-11-65(5,6)55-35-19-45(39-59(55)88(71,72)73)63(69)47-21-37-57(61(41-47)90(77,78)79)83-49-23-15-43(16-24-49)44-17-25-50(26-18-44)84-68(10,14-4)67(9,13-3)56-36-20-46(40-60(56)89(74,75)76)64(70)48-22-38-58(62(42-48)91(80,81)82)86-53-29-27-51(28-30-53)85-52-31-33-54(34-32-52)87-66(7,8)12-2/h15-42H,11-14H2,1-10H3,(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82).
What are the key properties of 5-[4-[4-[4-[3,4-dimethyl-4-[4-[4-[4-[4-(2-methylbutan-2-ylsulfanyl)phenyl]sulfanylphenyl]sulfanyl-3-sulfobenzoyl]-2-sulfophenyl]hexan-3-yl]oxyphenyl]phenoxy]-3-sulfobenzoyl]-2-(2-methylbutan-2-yl)benzenesulfonic acid?
5-[4-[4-[4-[3,4-dimethyl-4-[4-[4-[4-[4-(2-methylbutan-2-ylsulfanyl)phenyl]sulfanylphenyl]sulfanyl-3-sulfobenzoyl]-2-sulfophenyl]hexan-3-yl]oxyphenyl]phenoxy]-3-sulfobenzoyl]-2-(2-methylbutan-2-yl)benzenesulfonic acid has a molecular weight of 1367.76 g/mol, XLogP of 16.78, 26 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[4-[3,4-dimethyl-4-[4-[4-[4-[4-(2-methylbutan-2-ylsulfanyl)phenyl]sulfanylphenyl]sulfanyl-3-sulfobenzoyl]-2-sulfophenyl]hexan-3-yl]oxyphenyl]phenoxy]-3-sulfobenzoyl]-2-(2-methylbutan-2-yl)benzenesulfonic acid is sourced from PubChem (CID 89201464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).