7-[2-[2-(adamantane-1-carbonyloxy)-4-methyl-5-sulfophenyl]propyl]-4-hydroxynaphthalene-1-sulfonic acid

C31H34O9S2 — CID 134384514

IUPAC7-[2-[2-(adamantane-1-carbonyloxy)-4-methyl-5-sulfophenyl]propyl]-4-hydroxynaphthalene-1-sulfonic acid
SMILESCc1cc(OC(=O)C23CC4CC(CC(C4)C2)C3)c(C(C)Cc2ccc3c(O)ccc(S(=O)(=O)O)c3c2)cc1S(=O)(=O)O
InChIInChI=1S/C31H34O9S2/c1-17(7-19-3-4-23-25(12-19)28(41(34,35)36)6-5-26(23)32)24-13-29(42(37,38)39)18(2)8-27(24)40-30(33)31-14-20-9-21(15-31)11-22(10-20)16-31/h3-6,8,12-13,17,20-22,32H,7,9-11,14-16H2,1-2H3,(H,34,35,36)(H,37,38,39)
InChIKeyPVWIZILDDYDQJE-UHFFFAOYSA-N
MW614.74 g/mol
LogP5.82
Rot. Bonds7

About 7-[2-[2-(adamantane-1-carbonyloxy)-4-methyl-5-sulfophenyl]propyl]-4-hydroxynaphthalene-1-sulfonic acid

7-[2-[2-(adamantane-1-carbonyloxy)-4-methyl-5-sulfophenyl]propyl]-4-hydroxynaphthalene-1-sulfonic acid (PubChem CID 134384514) has the molecular formula C31H34O9S2 and a molecular weight of 614.74 g/mol. Its IUPAC name is 7-[2-[2-(adamantane-1-carbonyloxy)-4-methyl-5-sulfophenyl]propyl]-4-hydroxynaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name7-[2-[2-(adamantane-1-carbonyloxy)-4-methyl-5-sulfophenyl]propyl]-4-hydroxynaphthalene-1-sulfonic acid
PubChem CID134384514
Molecular FormulaC31H34O9S2
Molecular Weight614.74 g/mol
Exact Mass614.16
IUPAC Name7-[2-[2-(adamantane-1-carbonyloxy)-4-methyl-5-sulfophenyl]propyl]-4-hydroxynaphthalene-1-sulfonic acid
SMILESCc1cc(OC(=O)C23CC4CC(CC(C4)C2)C3)c(C(C)Cc2ccc3c(O)ccc(S(=O)(=O)O)c3c2)cc1S(=O)(=O)O
InChIInChI=1S/C31H34O9S2/c1-17(7-19-3-4-23-25(12-19)28(41(34,35)36)6-5-26(23)32)24-13-29(42(37,38)39)18(2)8-27(24)40-30(33)31-14-20-9-21(15-31)11-22(10-20)16-31/h3-6,8,12-13,17,20-22,32H,7,9-11,14-16H2,1-2H3,(H,34,35,36)(H,37,38,39)
InChIKeyPVWIZILDDYDQJE-UHFFFAOYSA-N
XLogP5.82
TPSA155.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.74
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-(adamantane-1-carbonyloxy)-4-methyl-5-sulfophenyl]propyl]-4-hydroxynaphthalene-1-sulfonic acid?
The IUPAC name of 7-[2-[2-(adamantane-1-carbonyloxy)-4-methyl-5-sulfophenyl]propyl]-4-hydroxynaphthalene-1-sulfonic acid (CID 134384514) is 7-[2-[2-(adamantane-1-carbonyloxy)-4-methyl-5-sulfophenyl]propyl]-4-hydroxynaphthalene-1-sulfonic acid.
What is the SMILES notation for 7-[2-[2-(adamantane-1-carbonyloxy)-4-methyl-5-sulfophenyl]propyl]-4-hydroxynaphthalene-1-sulfonic acid?
The canonical SMILES for 7-[2-[2-(adamantane-1-carbonyloxy)-4-methyl-5-sulfophenyl]propyl]-4-hydroxynaphthalene-1-sulfonic acid is Cc1cc(OC(=O)C23CC4CC(CC(C4)C2)C3)c(C(C)Cc2ccc3c(O)ccc(S(=O)(=O)O)c3c2)cc1S(=O)(=O)O.
What is the InChIKey of 7-[2-[2-(adamantane-1-carbonyloxy)-4-methyl-5-sulfophenyl]propyl]-4-hydroxynaphthalene-1-sulfonic acid?
The InChIKey is PVWIZILDDYDQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34O9S2/c1-17(7-19-3-4-23-25(12-19)28(41(34,35)36)6-5-26(23)32)24-13-29(42(37,38)39)18(2)8-27(24)40-30(33)31-14-20-9-21(15-31)11-22(10-20)16-31/h3-6,8,12-13,17,20-22,32H,7,9-11,14-16H2,1-2H3,(H,34,35,36)(H,37,38,39).
What are the key properties of 7-[2-[2-(adamantane-1-carbonyloxy)-4-methyl-5-sulfophenyl]propyl]-4-hydroxynaphthalene-1-sulfonic acid?
7-[2-[2-(adamantane-1-carbonyloxy)-4-methyl-5-sulfophenyl]propyl]-4-hydroxynaphthalene-1-sulfonic acid has a molecular weight of 614.74 g/mol, XLogP of 5.82, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-(adamantane-1-carbonyloxy)-4-methyl-5-sulfophenyl]propyl]-4-hydroxynaphthalene-1-sulfonic acid is sourced from PubChem (CID 134384514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).