3,5-disulfobenzoic acid;5,7-disulfonaphthalene-2-carboxylic acid;4-fluorosulfonylbenzoic acid;5-hydroxybenzene-1,3-disulfonic acid;6-hydroxynaphthalene-1,3-disulfonic acid;bis(6-sulfonaphthalene-2-carboxylic acid)

C63H49FO44S11 — CID 158687651

About 3,5-disulfobenzoic acid;5,7-disulfonaphthalene-2-carboxylic acid;4-fluorosulfonylbenzoic acid;5-hydroxybenzene-1,3-disulfonic acid;6-hydroxynaphthalene-1,3-disulfonic acid;bis(6-sulfonaphthalene-2-carboxylic acid)

3,5-disulfobenzoic acid;5,7-disulfonaphthalene-2-carboxylic acid;4-fluorosulfonylbenzoic acid;5-hydroxybenzene-1,3-disulfonic acid;6-hydroxynaphthalene-1,3-disulfonic acid;bis(6-sulfonaphthalene-2-carboxylic acid) (PubChem CID 158687651) has the molecular formula C63H49FO44S11 and a molecular weight of 1881.78 g/mol. Its IUPAC name is 3,5-disulfobenzoic acid;5,7-disulfonaphthalene-2-carboxylic acid;4-fluorosulfonylbenzoic acid;5-hydroxybenzene-1,3-disulfonic acid;6-hydroxynaphthalene-1,3-disulfonic acid;bis(6-sulfonaphthalene-2-carboxylic acid).

Molecular Properties

• Compound Name: 3,5-disulfobenzoic acid;5,7-disulfonaphthalene-2-carboxylic acid;4-fluorosulfonylbenzoic acid;5-hydroxybenzene-1,3-disulfonic acid;6-hydroxynaphthalene-1,3-disulfonic acid;bis(6-sulfonaphthalene-2-carboxylic acid)
• PubChem CID: 158687651
• Molecular Formula: C63H49FO44S11
• Molecular Weight: 1881.78 g/mol
• Exact Mass: 1879.85
• IUPAC Name: 3,5-disulfobenzoic acid;5,7-disulfonaphthalene-2-carboxylic acid;4-fluorosulfonylbenzoic acid;5-hydroxybenzene-1,3-disulfonic acid;6-hydroxynaphthalene-1,3-disulfonic acid;bis(6-sulfonaphthalene-2-carboxylic acid)
• SMILES: O=C(O)c1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c1.O=C(O)c1ccc(S(=O)(=O)F)cc1.O=C(O)c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1.O=C(O)c1ccc2cc(S(=O)(=O)O)ccc2c1.O=C(O)c1ccc2cc(S(=O)(=O)O)ccc2c1.O=S(=O)(O)c1cc(O)cc(S(=O)(=O)O)c1.O=S(=O)(O)c1cc(S(=O)(=O)O)c2ccc(O)cc2c1
• InChI: InChI=1S/C11H8O8S2.2C11H8O5S.C10H8O7S2.C7H5FO4S.C7H6O8S2.C6H6O7S2/c12-11(13)6-1-2-9-7(3-6)4-8(20(14,15)16)5-10(9)21(17,18)19;2*12-11(13)9-2-1-8-6-10(17(14,15)16)4-3-7(8)5-9;11-7-1-2-9-6(3-7)4-8(18(12,13)14)5-10(9)19(15,16)17;8-13(11,12)6-3-1-5(2-4-6)7(9)10;8-7(9)4-1-5(16(10,11)12)3-6(2-4)17(13,14)15;7-4-1-5(14(8,9)10)3-6(2-4)15(11,12)13/h1-5H,(H,12,13)(H,14,15,16)(H,17,18,19);2*1-6H,(H,12,13)(H,14,15,16);1-5,11H,(H,12,13,14)(H,15,16,17);1-4H,(H,9,10);1-3H,(H,8,9)(H,10,11,12)(H,13,14,15);1-3,7H,(H,8,9,10)(H,11,12,13)
• InChIKey: IFYDUTFAOLLGRQ-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 804.80 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 29
• Rotatable Bonds: 16
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1881.78
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-disulfobenzoic acid;5,7-disulfonaphthalene-2-carboxylic acid;4-fluorosulfonylbenzoic acid;5-hydroxybenzene-1,3-disulfonic acid;6-hydroxynaphthalene-1,3-disulfonic acid;bis(6-sulfonaphthalene-2-carboxylic acid)?

The IUPAC name of 3,5-disulfobenzoic acid;5,7-disulfonaphthalene-2-carboxylic acid;4-fluorosulfonylbenzoic acid;5-hydroxybenzene-1,3-disulfonic acid;6-hydroxynaphthalene-1,3-disulfonic acid;bis(6-sulfonaphthalene-2-carboxylic acid) (CID 158687651) is 3,5-disulfobenzoic acid;5,7-disulfonaphthalene-2-carboxylic acid;4-fluorosulfonylbenzoic acid;5-hydroxybenzene-1,3-disulfonic acid;6-hydroxynaphthalene-1,3-disulfonic acid;bis(6-sulfonaphthalene-2-carboxylic acid).

What is the SMILES notation for 3,5-disulfobenzoic acid;5,7-disulfonaphthalene-2-carboxylic acid;4-fluorosulfonylbenzoic acid;5-hydroxybenzene-1,3-disulfonic acid;6-hydroxynaphthalene-1,3-disulfonic acid;bis(6-sulfonaphthalene-2-carboxylic acid)?

The canonical SMILES for 3,5-disulfobenzoic acid;5,7-disulfonaphthalene-2-carboxylic acid;4-fluorosulfonylbenzoic acid;5-hydroxybenzene-1,3-disulfonic acid;6-hydroxynaphthalene-1,3-disulfonic acid;bis(6-sulfonaphthalene-2-carboxylic acid) is O=C(O)c1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c1.O=C(O)c1ccc(S(=O)(=O)F)cc1.O=C(O)c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1.O=C(O)c1ccc2cc(S(=O)(=O)O)ccc2c1.O=C(O)c1ccc2cc(S(=O)(=O)O)ccc2c1.O=S(=O)(O)c1cc(O)cc(S(=O)(=O)O)c1.O=S(=O)(O)c1cc(S(=O)(=O)O)c2ccc(O)cc2c1.

What is the InChIKey of 3,5-disulfobenzoic acid;5,7-disulfonaphthalene-2-carboxylic acid;4-fluorosulfonylbenzoic acid;5-hydroxybenzene-1,3-disulfonic acid;6-hydroxynaphthalene-1,3-disulfonic acid;bis(6-sulfonaphthalene-2-carboxylic acid)?

The InChIKey is IFYDUTFAOLLGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O8S2.2C11H8O5S.C10H8O7S2.C7H5FO4S.C7H6O8S2.C6H6O7S2/c12-11(13)6-1-2-9-7(3-6)4-8(20(14,15)16)5-10(9)21(17,18)19;2*12-11(13)9-2-1-8-6-10(17(14,15)16)4-3-7(8)5-9;11-7-1-2-9-6(3-7)4-8(18(12,13)14)5-10(9)19(15,16)17;8-13(11,12)6-3-1-5(2-4-6)7(9)10;8-7(9)4-1-5(16(10,11)12)3-6(2-4)17(13,14)15;7-4-1-5(14(8,9)10)3-6(2-4)15(11,12)13/h1-5H,(H,12,13)(H,14,15,16)(H,17,18,19);2*1-6H,(H,12,13)(H,14,15,16);1-5,11H,(H,12,13,14)(H,15,16,17);1-4H,(H,9,10);1-3H,(H,8,9)(H,10,11,12)(H,13,14,15);1-3,7H,(H,8,9,10)(H,11,12,13).

What are the key properties of 3,5-disulfobenzoic acid;5,7-disulfonaphthalene-2-carboxylic acid;4-fluorosulfonylbenzoic acid;5-hydroxybenzene-1,3-disulfonic acid;6-hydroxynaphthalene-1,3-disulfonic acid;bis(6-sulfonaphthalene-2-carboxylic acid)?

3,5-disulfobenzoic acid;5,7-disulfonaphthalene-2-carboxylic acid;4-fluorosulfonylbenzoic acid;5-hydroxybenzene-1,3-disulfonic acid;6-hydroxynaphthalene-1,3-disulfonic acid;bis(6-sulfonaphthalene-2-carboxylic acid) has a molecular weight of 1881.78 g/mol, XLogP of 6.45, 16 rotatable bonds, 17 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-disulfobenzoic acid;5,7-disulfonaphthalene-2-carboxylic acid;4-fluorosulfonylbenzoic acid;5-hydroxybenzene-1,3-disulfonic acid;6-hydroxynaphthalene-1,3-disulfonic acid;bis(6-sulfonaphthalene-2-carboxylic acid) is sourced from PubChem (CID 158687651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).