3,5-bis(ethylsulfonyl)benzoic acid;5,7-bis(ethylsulfonyl)naphthalene-2-carboxylic acid;5,7-bis(ethylsulfonyl)naphthalen-2-ol;3,5-bis(ethylsulfonyl)phenol;4-ethylsulfonylbenzoic acid;bis(6-ethylsulfonylnaphthalene-2-carboxylic acid);4-ethylsulfonylphenol

C93H104O37S12 — CID 162233337

IUPAC3,5-bis(ethylsulfonyl)benzoic acid;5,7-bis(ethylsulfonyl)naphthalene-2-carboxylic acid;5,7-bis(ethylsulfonyl)naphthalen-2-ol;3,5-bis(ethylsulfonyl)phenol;4-ethylsulfonylbenzoic acid;bis(6-ethylsulfonylnaphthalene-2-carboxylic acid);4-ethylsulfonylphenol
SMILESCCS(=O)(=O)c1cc(C(=O)O)cc(S(=O)(=O)CC)c1.CCS(=O)(=O)c1cc(O)cc(S(=O)(=O)CC)c1.CCS(=O)(=O)c1cc(S(=O)(=O)CC)c2ccc(C(=O)O)cc2c1.CCS(=O)(=O)c1cc(S(=O)(=O)CC)c2ccc(O)cc2c1.CCS(=O)(=O)c1ccc(C(=O)O)cc1.CCS(=O)(=O)c1ccc(O)cc1.CCS(=O)(=O)c1ccc2cc(C(=O)O)ccc2c1.CCS(=O)(=O)c1ccc2cc(C(=O)O)ccc2c1
InChIInChI=1S/C15H16O6S2.C14H16O5S2.2C13H12O4S.C11H14O6S2.C10H14O5S2.C9H10O4S.C8H10O3S/c1-3-22(18,19)12-8-11-7-10(15(16)17)5-6-13(11)14(9-12)23(20,21)4-2;1-3-20(16,17)12-8-10-7-11(15)5-6-13(10)14(9-12)21(18,19)4-2;2*1-2-18(16,17)12-6-5-9-7-11(13(14)15)4-3-10(9)8-12;1-3-18(14,15)9-5-8(11(12)13)6-10(7-9)19(16,17)4-2;1-3-16(12,13)9-5-8(11)6-10(7-9)17(14,15)4-2;1-2-14(12,13)8-5-3-7(4-6-8)9(10)11;1-2-12(10,11)8-5-3-7(9)4-6-8/h5-9H,3-4H2,1-2H3,(H,16,17);5-9,15H,3-4H2,1-2H3;2*3-8H,2H2,1H3,(H,14,15);5-7H,3-4H2,1-2H3,(H,12,13);5-7,11H,3-4H2,1-2H3;3-6H,2H2,1H3,(H,10,11);3-6,9H,2H2,1H3
InChIKeyZVSQQCVRIXDHMN-UHFFFAOYSA-N
MW2198.62 g/mol
LogP13.24
Rot. Bonds29

About 3,5-bis(ethylsulfonyl)benzoic acid;5,7-bis(ethylsulfonyl)naphthalene-2-carboxylic acid;5,7-bis(ethylsulfonyl)naphthalen-2-ol;3,5-bis(ethylsulfonyl)phenol;4-ethylsulfonylbenzoic acid;bis(6-ethylsulfonylnaphthalene-2-carboxylic acid);4-ethylsulfonylphenol

3,5-bis(ethylsulfonyl)benzoic acid;5,7-bis(ethylsulfonyl)naphthalene-2-carboxylic acid;5,7-bis(ethylsulfonyl)naphthalen-2-ol;3,5-bis(ethylsulfonyl)phenol;4-ethylsulfonylbenzoic acid;bis(6-ethylsulfonylnaphthalene-2-carboxylic acid);4-ethylsulfonylphenol (PubChem CID 162233337) has the molecular formula C93H104O37S12 and a molecular weight of 2198.62 g/mol. Its IUPAC name is 3,5-bis(ethylsulfonyl)benzoic acid;5,7-bis(ethylsulfonyl)naphthalene-2-carboxylic acid;5,7-bis(ethylsulfonyl)naphthalen-2-ol;3,5-bis(ethylsulfonyl)phenol;4-ethylsulfonylbenzoic acid;bis(6-ethylsulfonylnaphthalene-2-carboxylic acid);4-ethylsulfonylphenol.

Molecular Properties

Compound Name3,5-bis(ethylsulfonyl)benzoic acid;5,7-bis(ethylsulfonyl)naphthalene-2-carboxylic acid;5,7-bis(ethylsulfonyl)naphthalen-2-ol;3,5-bis(ethylsulfonyl)phenol;4-ethylsulfonylbenzoic acid;bis(6-ethylsulfonylnaphthalene-2-carboxylic acid);4-ethylsulfonylphenol
PubChem CID162233337
Molecular FormulaC93H104O37S12
Molecular Weight2198.62 g/mol
Exact Mass2196.29
IUPAC Name3,5-bis(ethylsulfonyl)benzoic acid;5,7-bis(ethylsulfonyl)naphthalene-2-carboxylic acid;5,7-bis(ethylsulfonyl)naphthalen-2-ol;3,5-bis(ethylsulfonyl)phenol;4-ethylsulfonylbenzoic acid;bis(6-ethylsulfonylnaphthalene-2-carboxylic acid);4-ethylsulfonylphenol
SMILESCCS(=O)(=O)c1cc(C(=O)O)cc(S(=O)(=O)CC)c1.CCS(=O)(=O)c1cc(O)cc(S(=O)(=O)CC)c1.CCS(=O)(=O)c1cc(S(=O)(=O)CC)c2ccc(C(=O)O)cc2c1.CCS(=O)(=O)c1cc(S(=O)(=O)CC)c2ccc(O)cc2c1.CCS(=O)(=O)c1ccc(C(=O)O)cc1.CCS(=O)(=O)c1ccc(O)cc1.CCS(=O)(=O)c1ccc2cc(C(=O)O)ccc2c1.CCS(=O)(=O)c1ccc2cc(C(=O)O)ccc2c1
InChIInChI=1S/C15H16O6S2.C14H16O5S2.2C13H12O4S.C11H14O6S2.C10H14O5S2.C9H10O4S.C8H10O3S/c1-3-22(18,19)12-8-11-7-10(15(16)17)5-6-13(11)14(9-12)23(20,21)4-2;1-3-20(16,17)12-8-10-7-11(15)5-6-13(10)14(9-12)21(18,19)4-2;2*1-2-18(16,17)12-6-5-9-7-11(13(14)15)4-3-10(9)8-12;1-3-18(14,15)9-5-8(11(12)13)6-10(7-9)19(16,17)4-2;1-3-16(12,13)9-5-8(11)6-10(7-9)17(14,15)4-2;1-2-14(12,13)8-5-3-7(4-6-8)9(10)11;1-2-12(10,11)8-5-3-7(9)4-6-8/h5-9H,3-4H2,1-2H3,(H,16,17);5-9,15H,3-4H2,1-2H3;2*3-8H,2H2,1H3,(H,14,15);5-7H,3-4H2,1-2H3,(H,12,13);5-7,11H,3-4H2,1-2H3;3-6H,2H2,1H3,(H,10,11);3-6,9H,2H2,1H3
InChIKeyZVSQQCVRIXDHMN-UHFFFAOYSA-N
XLogP13.24
TPSA656.87 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds29
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002198.62
LogP ≤ 513.24
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Analyze 3,5-bis(ethylsulfonyl)benzoic acid;5,7-bis(ethylsulfonyl)naphthalene-2-carboxylic acid;5,7-bis(ethylsulfonyl)naphthalen-2-ol;3,5-bis(ethylsulfonyl)phenol;4-ethylsulfonylbenzoic acid;bis(6-ethylsulfonylnaphthalene-2-carboxylic acid);4-ethylsulfonylphenol with MolForge

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Related Compounds

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6-hydroxynaphthalene-1,3-disulfonamide
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CID 162353964

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(ethylsulfonyl)benzoic acid;5,7-bis(ethylsulfonyl)naphthalene-2-carboxylic acid;5,7-bis(ethylsulfonyl)naphthalen-2-ol;3,5-bis(ethylsulfonyl)phenol;4-ethylsulfonylbenzoic acid;bis(6-ethylsulfonylnaphthalene-2-carboxylic acid);4-ethylsulfonylphenol?
The IUPAC name of 3,5-bis(ethylsulfonyl)benzoic acid;5,7-bis(ethylsulfonyl)naphthalene-2-carboxylic acid;5,7-bis(ethylsulfonyl)naphthalen-2-ol;3,5-bis(ethylsulfonyl)phenol;4-ethylsulfonylbenzoic acid;bis(6-ethylsulfonylnaphthalene-2-carboxylic acid);4-ethylsulfonylphenol (CID 162233337) is 3,5-bis(ethylsulfonyl)benzoic acid;5,7-bis(ethylsulfonyl)naphthalene-2-carboxylic acid;5,7-bis(ethylsulfonyl)naphthalen-2-ol;3,5-bis(ethylsulfonyl)phenol;4-ethylsulfonylbenzoic acid;bis(6-ethylsulfonylnaphthalene-2-carboxylic acid);4-ethylsulfonylphenol.
What is the SMILES notation for 3,5-bis(ethylsulfonyl)benzoic acid;5,7-bis(ethylsulfonyl)naphthalene-2-carboxylic acid;5,7-bis(ethylsulfonyl)naphthalen-2-ol;3,5-bis(ethylsulfonyl)phenol;4-ethylsulfonylbenzoic acid;bis(6-ethylsulfonylnaphthalene-2-carboxylic acid);4-ethylsulfonylphenol?
The canonical SMILES for 3,5-bis(ethylsulfonyl)benzoic acid;5,7-bis(ethylsulfonyl)naphthalene-2-carboxylic acid;5,7-bis(ethylsulfonyl)naphthalen-2-ol;3,5-bis(ethylsulfonyl)phenol;4-ethylsulfonylbenzoic acid;bis(6-ethylsulfonylnaphthalene-2-carboxylic acid);4-ethylsulfonylphenol is CCS(=O)(=O)c1cc(C(=O)O)cc(S(=O)(=O)CC)c1.CCS(=O)(=O)c1cc(O)cc(S(=O)(=O)CC)c1.CCS(=O)(=O)c1cc(S(=O)(=O)CC)c2ccc(C(=O)O)cc2c1.CCS(=O)(=O)c1cc(S(=O)(=O)CC)c2ccc(O)cc2c1.CCS(=O)(=O)c1ccc(C(=O)O)cc1.CCS(=O)(=O)c1ccc(O)cc1.CCS(=O)(=O)c1ccc2cc(C(=O)O)ccc2c1.CCS(=O)(=O)c1ccc2cc(C(=O)O)ccc2c1.
What is the InChIKey of 3,5-bis(ethylsulfonyl)benzoic acid;5,7-bis(ethylsulfonyl)naphthalene-2-carboxylic acid;5,7-bis(ethylsulfonyl)naphthalen-2-ol;3,5-bis(ethylsulfonyl)phenol;4-ethylsulfonylbenzoic acid;bis(6-ethylsulfonylnaphthalene-2-carboxylic acid);4-ethylsulfonylphenol?
The InChIKey is ZVSQQCVRIXDHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O6S2.C14H16O5S2.2C13H12O4S.C11H14O6S2.C10H14O5S2.C9H10O4S.C8H10O3S/c1-3-22(18,19)12-8-11-7-10(15(16)17)5-6-13(11)14(9-12)23(20,21)4-2;1-3-20(16,17)12-8-10-7-11(15)5-6-13(10)14(9-12)21(18,19)4-2;2*1-2-18(16,17)12-6-5-9-7-11(13(14)15)4-3-10(9)8-12;1-3-18(14,15)9-5-8(11(12)13)6-10(7-9)19(16,17)4-2;1-3-16(12,13)9-5-8(11)6-10(7-9)17(14,15)4-2;1-2-14(12,13)8-5-3-7(4-6-8)9(10)11;1-2-12(10,11)8-5-3-7(9)4-6-8/h5-9H,3-4H2,1-2H3,(H,16,17);5-9,15H,3-4H2,1-2H3;2*3-8H,2H2,1H3,(H,14,15);5-7H,3-4H2,1-2H3,(H,12,13);5-7,11H,3-4H2,1-2H3;3-6H,2H2,1H3,(H,10,11);3-6,9H,2H2,1H3.
What are the key properties of 3,5-bis(ethylsulfonyl)benzoic acid;5,7-bis(ethylsulfonyl)naphthalene-2-carboxylic acid;5,7-bis(ethylsulfonyl)naphthalen-2-ol;3,5-bis(ethylsulfonyl)phenol;4-ethylsulfonylbenzoic acid;bis(6-ethylsulfonylnaphthalene-2-carboxylic acid);4-ethylsulfonylphenol?
3,5-bis(ethylsulfonyl)benzoic acid;5,7-bis(ethylsulfonyl)naphthalene-2-carboxylic acid;5,7-bis(ethylsulfonyl)naphthalen-2-ol;3,5-bis(ethylsulfonyl)phenol;4-ethylsulfonylbenzoic acid;bis(6-ethylsulfonylnaphthalene-2-carboxylic acid);4-ethylsulfonylphenol has a molecular weight of 2198.62 g/mol, XLogP of 13.24, 29 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(ethylsulfonyl)benzoic acid;5,7-bis(ethylsulfonyl)naphthalene-2-carboxylic acid;5,7-bis(ethylsulfonyl)naphthalen-2-ol;3,5-bis(ethylsulfonyl)phenol;4-ethylsulfonylbenzoic acid;bis(6-ethylsulfonylnaphthalene-2-carboxylic acid);4-ethylsulfonylphenol is sourced from PubChem (CID 162233337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).