5-[2,10-dimethyl-4,8-bis(4-sulfophenyl)undecan-6-yl]-2-[2,6-dimethyl-5-(4-sulfophenyl)heptan-3-yl]benzenesulfonic acid

C46H62O12S4 — CID 174338392

IUPAC5-[2,10-dimethyl-4,8-bis(4-sulfophenyl)undecan-6-yl]-2-[2,6-dimethyl-5-(4-sulfophenyl)heptan-3-yl]benzenesulfonic acid
SMILESCC(C)CC(CC(CC(CC(C)C)c1ccc(S(=O)(=O)O)cc1)c1ccc(C(CC(c2ccc(S(=O)(=O)O)cc2)C(C)C)C(C)C)c(S(=O)(=O)O)c1)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C46H62O12S4/c1-29(2)23-37(33-9-16-40(17-10-33)59(47,48)49)25-39(26-38(24-30(3)4)34-11-18-41(19-12-34)60(50,51)52)36-15-22-43(46(27-36)62(56,57)58)45(32(7)8)28-44(31(5)6)35-13-20-42(21-14-35)61(53,54)55/h9-22,27,29-32,37-39,44-45H,23-26,28H2,1-8H3,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)
InChIKeyYCAUWHWHNXWJQQ-UHFFFAOYSA-N
MW935.26 g/mol
LogP10.77
Rot. Bonds21

About 5-[2,10-dimethyl-4,8-bis(4-sulfophenyl)undecan-6-yl]-2-[2,6-dimethyl-5-(4-sulfophenyl)heptan-3-yl]benzenesulfonic acid

5-[2,10-dimethyl-4,8-bis(4-sulfophenyl)undecan-6-yl]-2-[2,6-dimethyl-5-(4-sulfophenyl)heptan-3-yl]benzenesulfonic acid (PubChem CID 174338392) has the molecular formula C46H62O12S4 and a molecular weight of 935.26 g/mol. Its IUPAC name is 5-[2,10-dimethyl-4,8-bis(4-sulfophenyl)undecan-6-yl]-2-[2,6-dimethyl-5-(4-sulfophenyl)heptan-3-yl]benzenesulfonic acid.

Molecular Properties

Compound Name5-[2,10-dimethyl-4,8-bis(4-sulfophenyl)undecan-6-yl]-2-[2,6-dimethyl-5-(4-sulfophenyl)heptan-3-yl]benzenesulfonic acid
PubChem CID174338392
Molecular FormulaC46H62O12S4
Molecular Weight935.26 g/mol
Exact Mass934.31
IUPAC Name5-[2,10-dimethyl-4,8-bis(4-sulfophenyl)undecan-6-yl]-2-[2,6-dimethyl-5-(4-sulfophenyl)heptan-3-yl]benzenesulfonic acid
SMILESCC(C)CC(CC(CC(CC(C)C)c1ccc(S(=O)(=O)O)cc1)c1ccc(C(CC(c2ccc(S(=O)(=O)O)cc2)C(C)C)C(C)C)c(S(=O)(=O)O)c1)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C46H62O12S4/c1-29(2)23-37(33-9-16-40(17-10-33)59(47,48)49)25-39(26-38(24-30(3)4)34-11-18-41(19-12-34)60(50,51)52)36-15-22-43(46(27-36)62(56,57)58)45(32(7)8)28-44(31(5)6)35-13-20-42(21-14-35)61(53,54)55/h9-22,27,29-32,37-39,44-45H,23-26,28H2,1-8H3,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)
InChIKeyYCAUWHWHNXWJQQ-UHFFFAOYSA-N
XLogP10.77
TPSA217.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.26
LogP ≤ 510.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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4-(2,6-dimethylheptan-4-yl)phthalic acid
CID 175002799
4-(5-phenylhexan-3-yl)benzenesulfonic acid
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4-[2,11-dimethyl-8-[3-(1,4,7,10,13-pentaoxacyclopentadec-2-yl)propanoyloxy]-3,7,9-tris(4-sulfonatophenyl)dodecan-5-yl]benzenesulfonate
CID 140586164
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Frequently Asked Questions

What is the IUPAC name of 5-[2,10-dimethyl-4,8-bis(4-sulfophenyl)undecan-6-yl]-2-[2,6-dimethyl-5-(4-sulfophenyl)heptan-3-yl]benzenesulfonic acid?
The IUPAC name of 5-[2,10-dimethyl-4,8-bis(4-sulfophenyl)undecan-6-yl]-2-[2,6-dimethyl-5-(4-sulfophenyl)heptan-3-yl]benzenesulfonic acid (CID 174338392) is 5-[2,10-dimethyl-4,8-bis(4-sulfophenyl)undecan-6-yl]-2-[2,6-dimethyl-5-(4-sulfophenyl)heptan-3-yl]benzenesulfonic acid.
What is the SMILES notation for 5-[2,10-dimethyl-4,8-bis(4-sulfophenyl)undecan-6-yl]-2-[2,6-dimethyl-5-(4-sulfophenyl)heptan-3-yl]benzenesulfonic acid?
The canonical SMILES for 5-[2,10-dimethyl-4,8-bis(4-sulfophenyl)undecan-6-yl]-2-[2,6-dimethyl-5-(4-sulfophenyl)heptan-3-yl]benzenesulfonic acid is CC(C)CC(CC(CC(CC(C)C)c1ccc(S(=O)(=O)O)cc1)c1ccc(C(CC(c2ccc(S(=O)(=O)O)cc2)C(C)C)C(C)C)c(S(=O)(=O)O)c1)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 5-[2,10-dimethyl-4,8-bis(4-sulfophenyl)undecan-6-yl]-2-[2,6-dimethyl-5-(4-sulfophenyl)heptan-3-yl]benzenesulfonic acid?
The InChIKey is YCAUWHWHNXWJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H62O12S4/c1-29(2)23-37(33-9-16-40(17-10-33)59(47,48)49)25-39(26-38(24-30(3)4)34-11-18-41(19-12-34)60(50,51)52)36-15-22-43(46(27-36)62(56,57)58)45(32(7)8)28-44(31(5)6)35-13-20-42(21-14-35)61(53,54)55/h9-22,27,29-32,37-39,44-45H,23-26,28H2,1-8H3,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58).
What are the key properties of 5-[2,10-dimethyl-4,8-bis(4-sulfophenyl)undecan-6-yl]-2-[2,6-dimethyl-5-(4-sulfophenyl)heptan-3-yl]benzenesulfonic acid?
5-[2,10-dimethyl-4,8-bis(4-sulfophenyl)undecan-6-yl]-2-[2,6-dimethyl-5-(4-sulfophenyl)heptan-3-yl]benzenesulfonic acid has a molecular weight of 935.26 g/mol, XLogP of 10.77, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,10-dimethyl-4,8-bis(4-sulfophenyl)undecan-6-yl]-2-[2,6-dimethyl-5-(4-sulfophenyl)heptan-3-yl]benzenesulfonic acid is sourced from PubChem (CID 174338392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).