4-[3-carboxy-4-[(4-hydroxyphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-hydroxyphenyl)methoxycarbonyl]benzoic acid;4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid;4-(3-carboxy-4-phenylmethoxycarbonylphenyl)sulfinyl-2-phenylmethoxycarbonylbenzoic acid

C92H70O29S3 — CID 161024790

IUPAC4-[3-carboxy-4-[(4-hydroxyphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-hydroxyphenyl)methoxycarbonyl]benzoic acid;4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid;4-(3-carboxy-4-phenylmethoxycarbonylphenyl)sulfinyl-2-phenylmethoxycarbonylbenzoic acid
SMILESCc1ccc(COC(=O)c2ccc(S(=O)c3ccc(C(=O)O)c(C(=O)OCc4ccc(C)cc4)c3)cc2C(=O)O)cc1.O=C(O)c1cc(S(=O)c2ccc(C(=O)O)c(C(=O)OCc3ccc(O)cc3)c2)ccc1C(=O)OCc1ccc(O)cc1.O=C(O)c1cc(S(=O)c2ccc(C(=O)O)c(C(=O)OCc3ccccc3)c2)ccc1C(=O)OCc1ccccc1
InChIInChI=1S/C32H26O9S.C30H22O11S.C30H22O9S/c1-19-3-7-21(8-4-19)17-40-31(37)26-14-12-23(15-27(26)30(35)36)42(39)24-11-13-25(29(33)34)28(16-24)32(38)41-18-22-9-5-20(2)6-10-22;31-19-5-1-17(2-6-19)15-40-29(37)24-12-10-21(13-25(24)28(35)36)42(39)22-9-11-23(27(33)34)26(14-22)30(38)41-16-18-3-7-20(32)8-4-18;31-27(32)23-13-11-22(16-26(23)30(36)39-18-20-9-5-2-6-10-20)40(37)21-12-14-24(25(15-21)28(33)34)29(35)38-17-19-7-3-1-4-8-19/h3-16H,17-18H2,1-2H3,(H,33,34)(H,35,36);1-14,31-32H,15-16H2,(H,33,34)(H,35,36);1-16H,17-18H2,(H,31,32)(H,33,34)
InChIKeyTYVLFLFSHRQILY-UHFFFAOYSA-N
MW1735.74 g/mol
LogP14.92
Rot. Bonds30

About 4-[3-carboxy-4-[(4-hydroxyphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-hydroxyphenyl)methoxycarbonyl]benzoic acid;4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid;4-(3-carboxy-4-phenylmethoxycarbonylphenyl)sulfinyl-2-phenylmethoxycarbonylbenzoic acid

4-[3-carboxy-4-[(4-hydroxyphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-hydroxyphenyl)methoxycarbonyl]benzoic acid;4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid;4-(3-carboxy-4-phenylmethoxycarbonylphenyl)sulfinyl-2-phenylmethoxycarbonylbenzoic acid (PubChem CID 161024790) has the molecular formula C92H70O29S3 and a molecular weight of 1735.74 g/mol. Its IUPAC name is 4-[3-carboxy-4-[(4-hydroxyphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-hydroxyphenyl)methoxycarbonyl]benzoic acid;4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid;4-(3-carboxy-4-phenylmethoxycarbonylphenyl)sulfinyl-2-phenylmethoxycarbonylbenzoic acid.

Molecular Properties

Compound Name4-[3-carboxy-4-[(4-hydroxyphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-hydroxyphenyl)methoxycarbonyl]benzoic acid;4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid;4-(3-carboxy-4-phenylmethoxycarbonylphenyl)sulfinyl-2-phenylmethoxycarbonylbenzoic acid
PubChem CID161024790
Molecular FormulaC92H70O29S3
Molecular Weight1735.74 g/mol
Exact Mass1734.32
IUPAC Name4-[3-carboxy-4-[(4-hydroxyphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-hydroxyphenyl)methoxycarbonyl]benzoic acid;4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid;4-(3-carboxy-4-phenylmethoxycarbonylphenyl)sulfinyl-2-phenylmethoxycarbonylbenzoic acid
SMILESCc1ccc(COC(=O)c2ccc(S(=O)c3ccc(C(=O)O)c(C(=O)OCc4ccc(C)cc4)c3)cc2C(=O)O)cc1.O=C(O)c1cc(S(=O)c2ccc(C(=O)O)c(C(=O)OCc3ccc(O)cc3)c2)ccc1C(=O)OCc1ccc(O)cc1.O=C(O)c1cc(S(=O)c2ccc(C(=O)O)c(C(=O)OCc3ccccc3)c2)ccc1C(=O)OCc1ccccc1
InChIInChI=1S/C32H26O9S.C30H22O11S.C30H22O9S/c1-19-3-7-21(8-4-19)17-40-31(37)26-14-12-23(15-27(26)30(35)36)42(39)24-11-13-25(29(33)34)28(16-24)32(38)41-18-22-9-5-20(2)6-10-22;31-19-5-1-17(2-6-19)15-40-29(37)24-12-10-21(13-25(24)28(35)36)42(39)22-9-11-23(27(33)34)26(14-22)30(38)41-16-18-3-7-20(32)8-4-18;31-27(32)23-13-11-22(16-26(23)30(36)39-18-20-9-5-2-6-10-20)40(37)21-12-14-24(25(15-21)28(33)34)29(35)38-17-19-7-3-1-4-8-19/h3-16H,17-18H2,1-2H3,(H,33,34)(H,35,36);1-14,31-32H,15-16H2,(H,33,34)(H,35,36);1-16H,17-18H2,(H,31,32)(H,33,34)
InChIKeyTYVLFLFSHRQILY-UHFFFAOYSA-N
XLogP14.92
TPSA473.27 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds30
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001735.74
LogP ≤ 514.92
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 4-[3-carboxy-4-[(4-hydroxyphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-hydroxyphenyl)methoxycarbonyl]benzoic acid;4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid;4-(3-carboxy-4-phenylmethoxycarbonylphenyl)sulfinyl-2-phenylmethoxycarbonylbenzoic acid with MolForge

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Related Compounds

4-[3-Carboxy-4-[(4-ethylphenyl)methoxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenoxy]-2-methoxycarbonylbenzoic acid;4-[2-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-methoxycarbonylbenzoic acid;2-[(4-ethyl-3-methylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid;2-[(4-ethylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid
CID 159073831
4-[3-Carboxy-4-[(4-ethylphenyl)methoxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenoxy]-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid;4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-methoxycarbonylbenzoic acid;4-[2-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]-1,1,1-trifluoropropan-2-yl]-2-methoxycarbonylbenzoic acid;2-[(4-ethyl-3-methylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid;2-[(4-ethylphenyl)methoxycarbonyl]-5-methoxycarbonylterephthalic acid
CID 160720387
5-Phenylpentyl 4-hydroxy-3-[2-hydroxy-5-(5-phenylpentoxycarbonyl)phenyl]sulfonylbenzoate
CID 22160922
4-Phenylbutyl 4-hydroxy-3-[2-hydroxy-5-(4-phenylbutoxycarbonyl)phenyl]sulfonylbenzoate
CID 22160930
6-Phenylhexyl 4-hydroxy-3-[2-hydroxy-5-(6-phenylhexoxycarbonyl)phenyl]sulfonylbenzoate
CID 22160939
4-Phenylbutyl 4-hydroxy-3-[2-hydroxy-5-(4-phenylbutoxycarbonyl)phenyl]sulfanylbenzoate
CID 22160960
3-Phenylpropyl 4-hydroxy-3-[2-hydroxy-5-(3-phenylpropoxycarbonyl)phenyl]sulfonylbenzoate
CID 22160974
4-[3-Carboxy-4-[(4-hydroxyphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-hydroxyphenyl)methoxycarbonyl]benzoic acid
CID 58500759
4-[3-Carboxy-4-[(4-hydroxyphenyl)methoxycarbonyl]phenyl]sulfanyl-2-[(4-hydroxyphenyl)methoxycarbonyl]benzoic acid
CID 58500769
4-[3-Carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid
CID 58500775
4-[3-Carboxy-4-[(4-methylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid
CID 58500779
2-[(4-Tert-butylphenyl)methoxycarbonyl]-4-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxyphenyl]sulfinylbenzoic acid
CID 58500781

Frequently Asked Questions

What is the IUPAC name of 4-[3-carboxy-4-[(4-hydroxyphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-hydroxyphenyl)methoxycarbonyl]benzoic acid;4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid;4-(3-carboxy-4-phenylmethoxycarbonylphenyl)sulfinyl-2-phenylmethoxycarbonylbenzoic acid?
The IUPAC name of 4-[3-carboxy-4-[(4-hydroxyphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-hydroxyphenyl)methoxycarbonyl]benzoic acid;4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid;4-(3-carboxy-4-phenylmethoxycarbonylphenyl)sulfinyl-2-phenylmethoxycarbonylbenzoic acid (CID 161024790) is 4-[3-carboxy-4-[(4-hydroxyphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-hydroxyphenyl)methoxycarbonyl]benzoic acid;4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid;4-(3-carboxy-4-phenylmethoxycarbonylphenyl)sulfinyl-2-phenylmethoxycarbonylbenzoic acid.
What is the SMILES notation for 4-[3-carboxy-4-[(4-hydroxyphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-hydroxyphenyl)methoxycarbonyl]benzoic acid;4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid;4-(3-carboxy-4-phenylmethoxycarbonylphenyl)sulfinyl-2-phenylmethoxycarbonylbenzoic acid?
The canonical SMILES for 4-[3-carboxy-4-[(4-hydroxyphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-hydroxyphenyl)methoxycarbonyl]benzoic acid;4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid;4-(3-carboxy-4-phenylmethoxycarbonylphenyl)sulfinyl-2-phenylmethoxycarbonylbenzoic acid is Cc1ccc(COC(=O)c2ccc(S(=O)c3ccc(C(=O)O)c(C(=O)OCc4ccc(C)cc4)c3)cc2C(=O)O)cc1.O=C(O)c1cc(S(=O)c2ccc(C(=O)O)c(C(=O)OCc3ccc(O)cc3)c2)ccc1C(=O)OCc1ccc(O)cc1.O=C(O)c1cc(S(=O)c2ccc(C(=O)O)c(C(=O)OCc3ccccc3)c2)ccc1C(=O)OCc1ccccc1.
What is the InChIKey of 4-[3-carboxy-4-[(4-hydroxyphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-hydroxyphenyl)methoxycarbonyl]benzoic acid;4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid;4-(3-carboxy-4-phenylmethoxycarbonylphenyl)sulfinyl-2-phenylmethoxycarbonylbenzoic acid?
The InChIKey is TYVLFLFSHRQILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26O9S.C30H22O11S.C30H22O9S/c1-19-3-7-21(8-4-19)17-40-31(37)26-14-12-23(15-27(26)30(35)36)42(39)24-11-13-25(29(33)34)28(16-24)32(38)41-18-22-9-5-20(2)6-10-22;31-19-5-1-17(2-6-19)15-40-29(37)24-12-10-21(13-25(24)28(35)36)42(39)22-9-11-23(27(33)34)26(14-22)30(38)41-16-18-3-7-20(32)8-4-18;31-27(32)23-13-11-22(16-26(23)30(36)39-18-20-9-5-2-6-10-20)40(37)21-12-14-24(25(15-21)28(33)34)29(35)38-17-19-7-3-1-4-8-19/h3-16H,17-18H2,1-2H3,(H,33,34)(H,35,36);1-14,31-32H,15-16H2,(H,33,34)(H,35,36);1-16H,17-18H2,(H,31,32)(H,33,34).
What are the key properties of 4-[3-carboxy-4-[(4-hydroxyphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-hydroxyphenyl)methoxycarbonyl]benzoic acid;4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid;4-(3-carboxy-4-phenylmethoxycarbonylphenyl)sulfinyl-2-phenylmethoxycarbonylbenzoic acid?
4-[3-carboxy-4-[(4-hydroxyphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-hydroxyphenyl)methoxycarbonyl]benzoic acid;4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid;4-(3-carboxy-4-phenylmethoxycarbonylphenyl)sulfinyl-2-phenylmethoxycarbonylbenzoic acid has a molecular weight of 1735.74 g/mol, XLogP of 14.92, 30 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-carboxy-4-[(4-hydroxyphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-hydroxyphenyl)methoxycarbonyl]benzoic acid;4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid;4-(3-carboxy-4-phenylmethoxycarbonylphenyl)sulfinyl-2-phenylmethoxycarbonylbenzoic acid is sourced from PubChem (CID 161024790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).