2-bis(4-hexyl-2-propan-2-ylphenyl)phosphanylbenzenesulfonic acid;2-bis(2-propan-2-ylphenyl)phosphanylbenzenesulfonic acid;2-[(2-methoxyphenyl)-(2-propan-2-ylphenyl)phosphanyl]benzenesulfonic acid

C82H101O10P3S3 — CID 158413249

IUPAC2-bis(4-hexyl-2-propan-2-ylphenyl)phosphanylbenzenesulfonic acid;2-bis(2-propan-2-ylphenyl)phosphanylbenzenesulfonic acid;2-[(2-methoxyphenyl)-(2-propan-2-ylphenyl)phosphanyl]benzenesulfonic acid
SMILESCC(C)c1ccccc1P(c1ccccc1C(C)C)c1ccccc1S(=O)(=O)O.CCCCCCc1ccc(P(c2ccc(CCCCCC)cc2C(C)C)c2ccccc2S(=O)(=O)O)c(C(C)C)c1.COc1ccccc1P(c1ccccc1C(C)C)c1ccccc1S(=O)(=O)O
InChIInChI=1S/C36H51O3PS.C24H27O3PS.C22H23O4PS/c1-7-9-11-13-17-29-21-23-33(31(25-29)27(3)4)40(35-19-15-16-20-36(35)41(37,38)39)34-24-22-30(18-14-12-10-8-2)26-32(34)28(5)6;1-17(2)19-11-5-7-13-21(19)28(22-14-8-6-12-20(22)18(3)4)23-15-9-10-16-24(23)29(25,26)27;1-16(2)17-10-4-6-12-19(17)27(20-13-7-5-11-18(20)26-3)21-14-8-9-15-22(21)28(23,24)25/h15-16,19-28H,7-14,17-18H2,1-6H3,(H,37,38,39);5-18H,1-4H3,(H,25,26,27);4-16H,1-3H3,(H,23,24,25)
InChIKeyGZOMLSMFDQHOBH-UHFFFAOYSA-N
MW1435.82 g/mol
LogP17.95
Rot. Bonds28

About 2-bis(4-hexyl-2-propan-2-ylphenyl)phosphanylbenzenesulfonic acid;2-bis(2-propan-2-ylphenyl)phosphanylbenzenesulfonic acid;2-[(2-methoxyphenyl)-(2-propan-2-ylphenyl)phosphanyl]benzenesulfonic acid

2-bis(4-hexyl-2-propan-2-ylphenyl)phosphanylbenzenesulfonic acid;2-bis(2-propan-2-ylphenyl)phosphanylbenzenesulfonic acid;2-[(2-methoxyphenyl)-(2-propan-2-ylphenyl)phosphanyl]benzenesulfonic acid (PubChem CID 158413249) has the molecular formula C82H101O10P3S3 and a molecular weight of 1435.82 g/mol. Its IUPAC name is 2-bis(4-hexyl-2-propan-2-ylphenyl)phosphanylbenzenesulfonic acid;2-bis(2-propan-2-ylphenyl)phosphanylbenzenesulfonic acid;2-[(2-methoxyphenyl)-(2-propan-2-ylphenyl)phosphanyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-bis(4-hexyl-2-propan-2-ylphenyl)phosphanylbenzenesulfonic acid;2-bis(2-propan-2-ylphenyl)phosphanylbenzenesulfonic acid;2-[(2-methoxyphenyl)-(2-propan-2-ylphenyl)phosphanyl]benzenesulfonic acid
PubChem CID158413249
Molecular FormulaC82H101O10P3S3
Molecular Weight1435.82 g/mol
Exact Mass1434.58
IUPAC Name2-bis(4-hexyl-2-propan-2-ylphenyl)phosphanylbenzenesulfonic acid;2-bis(2-propan-2-ylphenyl)phosphanylbenzenesulfonic acid;2-[(2-methoxyphenyl)-(2-propan-2-ylphenyl)phosphanyl]benzenesulfonic acid
SMILESCC(C)c1ccccc1P(c1ccccc1C(C)C)c1ccccc1S(=O)(=O)O.CCCCCCc1ccc(P(c2ccc(CCCCCC)cc2C(C)C)c2ccccc2S(=O)(=O)O)c(C(C)C)c1.COc1ccccc1P(c1ccccc1C(C)C)c1ccccc1S(=O)(=O)O
InChIInChI=1S/C36H51O3PS.C24H27O3PS.C22H23O4PS/c1-7-9-11-13-17-29-21-23-33(31(25-29)27(3)4)40(35-19-15-16-20-36(35)41(37,38)39)34-24-22-30(18-14-12-10-8-2)26-32(34)28(5)6;1-17(2)19-11-5-7-13-21(19)28(22-14-8-6-12-20(22)18(3)4)23-15-9-10-16-24(23)29(25,26)27;1-16(2)17-10-4-6-12-19(17)27(20-13-7-5-11-18(20)26-3)21-14-8-9-15-22(21)28(23,24)25/h15-16,19-28H,7-14,17-18H2,1-6H3,(H,37,38,39);5-18H,1-4H3,(H,25,26,27);4-16H,1-3H3,(H,23,24,25)
InChIKeyGZOMLSMFDQHOBH-UHFFFAOYSA-N
XLogP17.95
TPSA172.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001435.82
LogP ≤ 517.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-decyl-2-hydroxyphenoxy)benzenesulfonic acid
CID 101295108
5-heptyl-2-(2-hydroxyphenoxy)benzenesulfonic acid
CID 101291746
sodium 5-dodecyl-2-(2-sulfophenoxy)phenolate
CID 101296067
sodium 5-hexyl-2-(2-sulfophenoxy)phenolate
CID 101291495
potassium 2-(5-heptyl-2-sulfophenoxy)phenolate
CID 101291953
sodium 2-(4-octyl-2-sulfophenoxy)phenolate
CID 101293774
5-nonyl-2-[6-(4-nonyl-2-sulfophenoxy)hexoxy]benzenesulfonic acid
CID 91030401
6-pentylnaphthalene-1-sulfonic acid
CID 101315005
2-hydroxy-3-(4-tetradecylphenoxy)benzenesulfonic acid
CID 101296988
2-fluoro-4-pentadecylbenzenesulfonic acid
CID 87359699
sodium 2-(3-heptylphenoxy)-6-sulfophenolate
CID 101291825
2-decyl-3-(2-sulfophenoxy)benzenesulfonic acid
CID 20849309

Frequently Asked Questions

What is the IUPAC name of 2-bis(4-hexyl-2-propan-2-ylphenyl)phosphanylbenzenesulfonic acid;2-bis(2-propan-2-ylphenyl)phosphanylbenzenesulfonic acid;2-[(2-methoxyphenyl)-(2-propan-2-ylphenyl)phosphanyl]benzenesulfonic acid?
The IUPAC name of 2-bis(4-hexyl-2-propan-2-ylphenyl)phosphanylbenzenesulfonic acid;2-bis(2-propan-2-ylphenyl)phosphanylbenzenesulfonic acid;2-[(2-methoxyphenyl)-(2-propan-2-ylphenyl)phosphanyl]benzenesulfonic acid (CID 158413249) is 2-bis(4-hexyl-2-propan-2-ylphenyl)phosphanylbenzenesulfonic acid;2-bis(2-propan-2-ylphenyl)phosphanylbenzenesulfonic acid;2-[(2-methoxyphenyl)-(2-propan-2-ylphenyl)phosphanyl]benzenesulfonic acid.
What is the SMILES notation for 2-bis(4-hexyl-2-propan-2-ylphenyl)phosphanylbenzenesulfonic acid;2-bis(2-propan-2-ylphenyl)phosphanylbenzenesulfonic acid;2-[(2-methoxyphenyl)-(2-propan-2-ylphenyl)phosphanyl]benzenesulfonic acid?
The canonical SMILES for 2-bis(4-hexyl-2-propan-2-ylphenyl)phosphanylbenzenesulfonic acid;2-bis(2-propan-2-ylphenyl)phosphanylbenzenesulfonic acid;2-[(2-methoxyphenyl)-(2-propan-2-ylphenyl)phosphanyl]benzenesulfonic acid is CC(C)c1ccccc1P(c1ccccc1C(C)C)c1ccccc1S(=O)(=O)O.CCCCCCc1ccc(P(c2ccc(CCCCCC)cc2C(C)C)c2ccccc2S(=O)(=O)O)c(C(C)C)c1.COc1ccccc1P(c1ccccc1C(C)C)c1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-bis(4-hexyl-2-propan-2-ylphenyl)phosphanylbenzenesulfonic acid;2-bis(2-propan-2-ylphenyl)phosphanylbenzenesulfonic acid;2-[(2-methoxyphenyl)-(2-propan-2-ylphenyl)phosphanyl]benzenesulfonic acid?
The InChIKey is GZOMLSMFDQHOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51O3PS.C24H27O3PS.C22H23O4PS/c1-7-9-11-13-17-29-21-23-33(31(25-29)27(3)4)40(35-19-15-16-20-36(35)41(37,38)39)34-24-22-30(18-14-12-10-8-2)26-32(34)28(5)6;1-17(2)19-11-5-7-13-21(19)28(22-14-8-6-12-20(22)18(3)4)23-15-9-10-16-24(23)29(25,26)27;1-16(2)17-10-4-6-12-19(17)27(20-13-7-5-11-18(20)26-3)21-14-8-9-15-22(21)28(23,24)25/h15-16,19-28H,7-14,17-18H2,1-6H3,(H,37,38,39);5-18H,1-4H3,(H,25,26,27);4-16H,1-3H3,(H,23,24,25).
What are the key properties of 2-bis(4-hexyl-2-propan-2-ylphenyl)phosphanylbenzenesulfonic acid;2-bis(2-propan-2-ylphenyl)phosphanylbenzenesulfonic acid;2-[(2-methoxyphenyl)-(2-propan-2-ylphenyl)phosphanyl]benzenesulfonic acid?
2-bis(4-hexyl-2-propan-2-ylphenyl)phosphanylbenzenesulfonic acid;2-bis(2-propan-2-ylphenyl)phosphanylbenzenesulfonic acid;2-[(2-methoxyphenyl)-(2-propan-2-ylphenyl)phosphanyl]benzenesulfonic acid has a molecular weight of 1435.82 g/mol, XLogP of 17.95, 28 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bis(4-hexyl-2-propan-2-ylphenyl)phosphanylbenzenesulfonic acid;2-bis(2-propan-2-ylphenyl)phosphanylbenzenesulfonic acid;2-[(2-methoxyphenyl)-(2-propan-2-ylphenyl)phosphanyl]benzenesulfonic acid is sourced from PubChem (CID 158413249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).