sodium 4-(4-carboxy-10-phenyldodec-7-en-2-yl)benzenesulfonate

C25H31NaO5S — CID 58819344

IUPACsodium 4-(4-carboxy-10-phenyldodec-7-en-2-yl)benzenesulfonate
SMILESCCC(CC=CCCC(CC(C)c1ccc(S(=O)(=O)[O-])cc1)C(=O)O)c1ccccc1.[Na+]
InChIInChI=1S/C25H32O5S.Na/c1-3-20(22-11-7-5-8-12-22)10-6-4-9-13-23(25(26)27)18-19(2)21-14-16-24(17-15-21)31(28,29)30;/h4-8,11-12,14-17,19-20,23H,3,9-10,13,18H2,1-2H3,(H,26,27)(H,28,29,30);/q;+1/p-1
InChIKeyGSOCDBZFXJZIAG-UHFFFAOYSA-M
MW466.58 g/mol
LogP2.71
Rot. Bonds12

About sodium 4-(4-carboxy-10-phenyldodec-7-en-2-yl)benzenesulfonate

sodium 4-(4-carboxy-10-phenyldodec-7-en-2-yl)benzenesulfonate (PubChem CID 58819344) has the molecular formula C25H31NaO5S and a molecular weight of 466.58 g/mol. Its IUPAC name is sodium 4-(4-carboxy-10-phenyldodec-7-en-2-yl)benzenesulfonate.

Molecular Properties

Compound Namesodium 4-(4-carboxy-10-phenyldodec-7-en-2-yl)benzenesulfonate
PubChem CID58819344
Molecular FormulaC25H31NaO5S
Molecular Weight466.58 g/mol
Exact Mass466.18
IUPAC Namesodium 4-(4-carboxy-10-phenyldodec-7-en-2-yl)benzenesulfonate
SMILESCCC(CC=CCCC(CC(C)c1ccc(S(=O)(=O)[O-])cc1)C(=O)O)c1ccccc1.[Na+]
InChIInChI=1S/C25H32O5S.Na/c1-3-20(22-11-7-5-8-12-22)10-6-4-9-13-23(25(26)27)18-19(2)21-14-16-24(17-15-21)31(28,29)30;/h4-8,11-12,14-17,19-20,23H,3,9-10,13,18H2,1-2H3,(H,26,27)(H,28,29,30);/q;+1/p-1
InChIKeyGSOCDBZFXJZIAG-UHFFFAOYSA-M
XLogP2.71
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 4-(4-carboxy-10-phenyldodec-7-en-2-yl)benzenesulfonate?
The IUPAC name of sodium 4-(4-carboxy-10-phenyldodec-7-en-2-yl)benzenesulfonate (CID 58819344) is sodium 4-(4-carboxy-10-phenyldodec-7-en-2-yl)benzenesulfonate.
What is the SMILES notation for sodium 4-(4-carboxy-10-phenyldodec-7-en-2-yl)benzenesulfonate?
The canonical SMILES for sodium 4-(4-carboxy-10-phenyldodec-7-en-2-yl)benzenesulfonate is CCC(CC=CCCC(CC(C)c1ccc(S(=O)(=O)[O-])cc1)C(=O)O)c1ccccc1.[Na+].
What is the InChIKey of sodium 4-(4-carboxy-10-phenyldodec-7-en-2-yl)benzenesulfonate?
The InChIKey is GSOCDBZFXJZIAG-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H32O5S.Na/c1-3-20(22-11-7-5-8-12-22)10-6-4-9-13-23(25(26)27)18-19(2)21-14-16-24(17-15-21)31(28,29)30;/h4-8,11-12,14-17,19-20,23H,3,9-10,13,18H2,1-2H3,(H,26,27)(H,28,29,30);/q;+1/p-1.
What are the key properties of sodium 4-(4-carboxy-10-phenyldodec-7-en-2-yl)benzenesulfonate?
sodium 4-(4-carboxy-10-phenyldodec-7-en-2-yl)benzenesulfonate has a molecular weight of 466.58 g/mol, XLogP of 2.71, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(4-carboxy-10-phenyldodec-7-en-2-yl)benzenesulfonate is sourced from PubChem (CID 58819344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).