6,7-dihydroxynaphthalene-2-sulfonic acid;ethane;naphthalene-1,7-diol;bis(4-propan-2-ylbenzoic acid);sulfur trioxide

C44H52O14S2 — CID 157085900

IUPAC6,7-dihydroxynaphthalene-2-sulfonic acid;ethane;naphthalene-1,7-diol;bis(4-propan-2-ylbenzoic acid);sulfur trioxide
SMILESCC.CC.CC(C)c1ccc(C(=O)O)cc1.CC(C)c1ccc(C(=O)O)cc1.O=S(=O)(O)c1ccc2cc(O)c(O)cc2c1.O=S(=O)=O.Oc1ccc2cccc(O)c2c1
InChIInChI=1S/C10H8O5S.C10H8O2.2C10H12O2.2C2H6.O3S/c11-9-4-6-1-2-8(16(13,14)15)3-7(6)5-10(9)12;11-8-5-4-7-2-1-3-10(12)9(7)6-8;2*1-7(2)8-3-5-9(6-4-8)10(11)12;2*1-2;1-4(2)3/h1-5,11-12H,(H,13,14,15);1-6,11-12H;2*3-7H,1-2H3,(H,11,12);2*1-2H3;
InChIKeyAEBSGCVYTNATAD-UHFFFAOYSA-N
MW869.02 g/mol
LogP9.81
Rot. Bonds5

About 6,7-dihydroxynaphthalene-2-sulfonic acid;ethane;naphthalene-1,7-diol;bis(4-propan-2-ylbenzoic acid);sulfur trioxide

6,7-dihydroxynaphthalene-2-sulfonic acid;ethane;naphthalene-1,7-diol;bis(4-propan-2-ylbenzoic acid);sulfur trioxide (PubChem CID 157085900) has the molecular formula C44H52O14S2 and a molecular weight of 869.02 g/mol. Its IUPAC name is 6,7-dihydroxynaphthalene-2-sulfonic acid;ethane;naphthalene-1,7-diol;bis(4-propan-2-ylbenzoic acid);sulfur trioxide.

Molecular Properties

Compound Name6,7-dihydroxynaphthalene-2-sulfonic acid;ethane;naphthalene-1,7-diol;bis(4-propan-2-ylbenzoic acid);sulfur trioxide
PubChem CID157085900
Molecular FormulaC44H52O14S2
Molecular Weight869.02 g/mol
Exact Mass868.28
IUPAC Name6,7-dihydroxynaphthalene-2-sulfonic acid;ethane;naphthalene-1,7-diol;bis(4-propan-2-ylbenzoic acid);sulfur trioxide
SMILESCC.CC.CC(C)c1ccc(C(=O)O)cc1.CC(C)c1ccc(C(=O)O)cc1.O=S(=O)(O)c1ccc2cc(O)c(O)cc2c1.O=S(=O)=O.Oc1ccc2cccc(O)c2c1
InChIInChI=1S/C10H8O5S.C10H8O2.2C10H12O2.2C2H6.O3S/c11-9-4-6-1-2-8(16(13,14)15)3-7(6)5-10(9)12;11-8-5-4-7-2-1-3-10(12)9(7)6-8;2*1-7(2)8-3-5-9(6-4-8)10(11)12;2*1-2;1-4(2)3/h1-5,11-12H,(H,13,14,15);1-6,11-12H;2*3-7H,1-2H3,(H,11,12);2*1-2H3;
InChIKeyAEBSGCVYTNATAD-UHFFFAOYSA-N
XLogP9.81
TPSA261.10 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500869.02
LogP ≤ 59.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-Hydroxy-8-(2-methylprop-2-enoyl)pyrene-1,3-disulfonic acid
CID 11775186
4-Butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;2-butan-2-ylbenzoic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol
CID 165093401
Kkcfmtraigeinq-uhfffaoysa-
CID 12714697
4-(8-Hydroxy-6-sulfonaphthalen-2-yl)benzoic acid
CID 17865736
4-[(3-Carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;4-methylbenzenesulfonic acid;methylsulfonyl 2-hydroxybenzoate
CID 87730036
4-[(3-Carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;naphthalene-2-sulfonic acid
CID 87848474
7-(6,7-Dihydroxy-3-sulfonaphthalen-2-yl)-3,4-dioxonaphthalene-1-sulfonic acid
CID 126556483
4-[1-(6,7-Dihydroxy-3-sulfonaphthalen-2-yl)propan-2-yl]benzoic acid
CID 137477297
4-[1-(5-Hydroxy-4-sulfonaphthalen-2-yl)propan-2-yl]benzoic acid
CID 137477372
4-[1-(6-Hydroxy-3-sulfonaphthalen-2-yl)propan-2-yl]benzoic acid
CID 137477376
Ethane;3-hydroxy-7-hydroxysulfanylnaphthalene-2-carboxylic acid;3-hydroxy-7-hydroxysulfanyl-5-sulfonaphthalene-2-carboxylic acid
CID 142855008
7-(6,7-Dihydroxy-3-sulfonaphthalen-1-yl)-3,4-dioxonaphthalene-1-sulfonic acid
CID 146558001

Frequently Asked Questions

What is the IUPAC name of 6,7-dihydroxynaphthalene-2-sulfonic acid;ethane;naphthalene-1,7-diol;bis(4-propan-2-ylbenzoic acid);sulfur trioxide?
The IUPAC name of 6,7-dihydroxynaphthalene-2-sulfonic acid;ethane;naphthalene-1,7-diol;bis(4-propan-2-ylbenzoic acid);sulfur trioxide (CID 157085900) is 6,7-dihydroxynaphthalene-2-sulfonic acid;ethane;naphthalene-1,7-diol;bis(4-propan-2-ylbenzoic acid);sulfur trioxide.
What is the SMILES notation for 6,7-dihydroxynaphthalene-2-sulfonic acid;ethane;naphthalene-1,7-diol;bis(4-propan-2-ylbenzoic acid);sulfur trioxide?
The canonical SMILES for 6,7-dihydroxynaphthalene-2-sulfonic acid;ethane;naphthalene-1,7-diol;bis(4-propan-2-ylbenzoic acid);sulfur trioxide is CC.CC.CC(C)c1ccc(C(=O)O)cc1.CC(C)c1ccc(C(=O)O)cc1.O=S(=O)(O)c1ccc2cc(O)c(O)cc2c1.O=S(=O)=O.Oc1ccc2cccc(O)c2c1.
What is the InChIKey of 6,7-dihydroxynaphthalene-2-sulfonic acid;ethane;naphthalene-1,7-diol;bis(4-propan-2-ylbenzoic acid);sulfur trioxide?
The InChIKey is AEBSGCVYTNATAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O5S.C10H8O2.2C10H12O2.2C2H6.O3S/c11-9-4-6-1-2-8(16(13,14)15)3-7(6)5-10(9)12;11-8-5-4-7-2-1-3-10(12)9(7)6-8;2*1-7(2)8-3-5-9(6-4-8)10(11)12;2*1-2;1-4(2)3/h1-5,11-12H,(H,13,14,15);1-6,11-12H;2*3-7H,1-2H3,(H,11,12);2*1-2H3;.
What are the key properties of 6,7-dihydroxynaphthalene-2-sulfonic acid;ethane;naphthalene-1,7-diol;bis(4-propan-2-ylbenzoic acid);sulfur trioxide?
6,7-dihydroxynaphthalene-2-sulfonic acid;ethane;naphthalene-1,7-diol;bis(4-propan-2-ylbenzoic acid);sulfur trioxide has a molecular weight of 869.02 g/mol, XLogP of 9.81, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydroxynaphthalene-2-sulfonic acid;ethane;naphthalene-1,7-diol;bis(4-propan-2-ylbenzoic acid);sulfur trioxide is sourced from PubChem (CID 157085900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).