10-(3-heptoxy-2-phenylphenoxy)decane-1-sulfonic acid

C29H44O5S — CID 139975263

IUPAC10-(3-heptoxy-2-phenylphenoxy)decane-1-sulfonic acid
SMILESCCCCCCCOc1cccc(OCCCCCCCCCCS(=O)(=O)O)c1-c1ccccc1
InChIInChI=1S/C29H44O5S/c1-2-3-4-9-15-23-33-27-21-18-22-28(29(27)26-19-13-12-14-20-26)34-24-16-10-7-5-6-8-11-17-25-35(30,31)32/h12-14,18-22H,2-11,15-17,23-25H2,1H3,(H,30,31,32)
InChIKeySKCBGSCKMTYQSR-UHFFFAOYSA-N
MW504.73 g/mol
LogP8.09
Rot. Bonds20

About 10-(3-heptoxy-2-phenylphenoxy)decane-1-sulfonic acid

10-(3-heptoxy-2-phenylphenoxy)decane-1-sulfonic acid (PubChem CID 139975263) has the molecular formula C29H44O5S and a molecular weight of 504.73 g/mol. Its IUPAC name is 10-(3-heptoxy-2-phenylphenoxy)decane-1-sulfonic acid.

Molecular Properties

Compound Name10-(3-heptoxy-2-phenylphenoxy)decane-1-sulfonic acid
PubChem CID139975263
Molecular FormulaC29H44O5S
Molecular Weight504.73 g/mol
Exact Mass504.29
IUPAC Name10-(3-heptoxy-2-phenylphenoxy)decane-1-sulfonic acid
SMILESCCCCCCCOc1cccc(OCCCCCCCCCCS(=O)(=O)O)c1-c1ccccc1
InChIInChI=1S/C29H44O5S/c1-2-3-4-9-15-23-33-27-21-18-22-28(29(27)26-19-13-12-14-20-26)34-24-16-10-7-5-6-8-11-17-25-35(30,31)32/h12-14,18-22H,2-11,15-17,23-25H2,1H3,(H,30,31,32)
InChIKeySKCBGSCKMTYQSR-UHFFFAOYSA-N
XLogP8.09
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.73
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-(2-phenyl-3-undecoxyphenoxy)nonane-1-sulfonic acid
CID 139975240
1-ethoxy-3-hexoxy-2-phenylbenzene
CID 141138385
bis(1-iodo-3-octoxy-2-phenylbenzene);sulfuric acid;tetrafluoromethane
CID 173114282
2-phenyl-3-tridecoxybenzoic acid
CID 70434237
1-heptoxy-2,3-diphenylbenzene
CID 91223664
5-(2-phenyl-3-undec-10-enoxyphenoxy)heptane-1-sulfonic acid
CID 139944186
4-(2,3-dihexylphenoxy)butane-1-sulfonic acid
CID 101315403
(2-dodecoxyphenyl)methanesulfonic acid
CID 87286295
4-(4-heptoxyphenoxy)butane-1-sulfonic acid
CID 58983762
3-hexoxy-N,N,2-triphenylaniline
CID 174676393
2-octadecoxybenzenesulfonic acid
CID 154123523
3-(2,3-diheptylphenoxy)propane-1-sulfonic acid
CID 101315499

Frequently Asked Questions

What is the IUPAC name of 10-(3-heptoxy-2-phenylphenoxy)decane-1-sulfonic acid?
The IUPAC name of 10-(3-heptoxy-2-phenylphenoxy)decane-1-sulfonic acid (CID 139975263) is 10-(3-heptoxy-2-phenylphenoxy)decane-1-sulfonic acid.
What is the SMILES notation for 10-(3-heptoxy-2-phenylphenoxy)decane-1-sulfonic acid?
The canonical SMILES for 10-(3-heptoxy-2-phenylphenoxy)decane-1-sulfonic acid is CCCCCCCOc1cccc(OCCCCCCCCCCS(=O)(=O)O)c1-c1ccccc1.
What is the InChIKey of 10-(3-heptoxy-2-phenylphenoxy)decane-1-sulfonic acid?
The InChIKey is SKCBGSCKMTYQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O5S/c1-2-3-4-9-15-23-33-27-21-18-22-28(29(27)26-19-13-12-14-20-26)34-24-16-10-7-5-6-8-11-17-25-35(30,31)32/h12-14,18-22H,2-11,15-17,23-25H2,1H3,(H,30,31,32).
What are the key properties of 10-(3-heptoxy-2-phenylphenoxy)decane-1-sulfonic acid?
10-(3-heptoxy-2-phenylphenoxy)decane-1-sulfonic acid has a molecular weight of 504.73 g/mol, XLogP of 8.09, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-heptoxy-2-phenylphenoxy)decane-1-sulfonic acid is sourced from PubChem (CID 139975263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).