2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxyphenyl]sulfinylbenzoic acid;4-[3-carboxy-4-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]phenyl]sulfinyl-2-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]benzoic acid;4-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid

C104H90O33S3 — CID 162029326

IUPAC2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxyphenyl]sulfinylbenzoic acid;4-[3-carboxy-4-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]phenyl]sulfinyl-2-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]benzoic acid;4-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid
SMILESCC(C)(C)c1ccc(COC(=O)c2ccc(S(=O)c3ccc(C(=O)O)c(C(=O)OCc4ccc(C(C)(C)C)cc4)c3)cc2C(=O)O)cc1.COC(=O)c1ccc(COC(=O)c2ccc(S(=O)c3ccc(C(=O)O)c(C(=O)OCc4ccc(C(=O)OC)cc4)c3)cc2C(=O)O)cc1.O=C(O)c1cc(S(=O)c2ccc(C(=O)O)c(C(=O)OCc3ccc(CO)cc3)c2)ccc1C(=O)OCc1ccc(CO)cc1
InChIInChI=1S/C38H38O9S.C34H26O13S.C32H26O11S/c1-37(2,3)25-11-7-23(8-12-25)21-46-35(43)30-18-16-27(19-31(30)34(41)42)48(45)28-15-17-29(33(39)40)32(20-28)36(44)47-22-24-9-13-26(14-10-24)38(4,5)6;1-44-31(39)21-7-3-19(4-8-21)17-46-33(41)26-14-12-23(15-27(26)30(37)38)48(43)24-11-13-25(29(35)36)28(16-24)34(42)47-18-20-5-9-22(10-6-20)32(40)45-2;33-15-19-1-5-21(6-2-19)17-42-31(39)26-12-10-23(13-27(26)30(37)38)44(41)24-9-11-25(29(35)36)28(14-24)32(40)43-18-22-7-3-20(16-34)4-8-22/h7-20H,21-22H2,1-6H3,(H,39,40)(H,41,42);3-16H,17-18H2,1-2H3,(H,35,36)(H,37,38);1-14,33-34H,15-18H2,(H,35,36)(H,37,38)
InChIKeyYVUROTLUCSFLJV-UHFFFAOYSA-N
MW1964.03 g/mol
LogP16.04
Rot. Bonds34

About 2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxyphenyl]sulfinylbenzoic acid;4-[3-carboxy-4-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]phenyl]sulfinyl-2-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]benzoic acid;4-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid

2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxyphenyl]sulfinylbenzoic acid;4-[3-carboxy-4-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]phenyl]sulfinyl-2-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]benzoic acid;4-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid (PubChem CID 162029326) has the molecular formula C104H90O33S3 and a molecular weight of 1964.03 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxyphenyl]sulfinylbenzoic acid;4-[3-carboxy-4-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]phenyl]sulfinyl-2-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]benzoic acid;4-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxyphenyl]sulfinylbenzoic acid;4-[3-carboxy-4-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]phenyl]sulfinyl-2-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]benzoic acid;4-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid
PubChem CID162029326
Molecular FormulaC104H90O33S3
Molecular Weight1964.03 g/mol
Exact Mass1962.45
IUPAC Name2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxyphenyl]sulfinylbenzoic acid;4-[3-carboxy-4-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]phenyl]sulfinyl-2-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]benzoic acid;4-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid
SMILESCC(C)(C)c1ccc(COC(=O)c2ccc(S(=O)c3ccc(C(=O)O)c(C(=O)OCc4ccc(C(C)(C)C)cc4)c3)cc2C(=O)O)cc1.COC(=O)c1ccc(COC(=O)c2ccc(S(=O)c3ccc(C(=O)O)c(C(=O)OCc4ccc(C(=O)OC)cc4)c3)cc2C(=O)O)cc1.O=C(O)c1cc(S(=O)c2ccc(C(=O)O)c(C(=O)OCc3ccc(CO)cc3)c2)ccc1C(=O)OCc1ccc(CO)cc1
InChIInChI=1S/C38H38O9S.C34H26O13S.C32H26O11S/c1-37(2,3)25-11-7-23(8-12-25)21-46-35(43)30-18-16-27(19-31(30)34(41)42)48(45)28-15-17-29(33(39)40)32(20-28)36(44)47-22-24-9-13-26(14-10-24)38(4,5)6;1-44-31(39)21-7-3-19(4-8-21)17-46-33(41)26-14-12-23(15-27(26)30(37)38)48(43)24-11-13-25(29(35)36)28(16-24)34(42)47-18-20-5-9-22(10-6-20)32(40)45-2;33-15-19-1-5-21(6-2-19)17-42-31(39)26-12-10-23(13-27(26)30(37)38)44(41)24-9-11-25(29(35)36)28(14-24)32(40)43-18-22-7-3-20(16-34)4-8-22/h7-20H,21-22H2,1-6H3,(H,39,40)(H,41,42);3-16H,17-18H2,1-2H3,(H,35,36)(H,37,38);1-14,33-34H,15-18H2,(H,35,36)(H,37,38)
InChIKeyYVUROTLUCSFLJV-UHFFFAOYSA-N
XLogP16.04
TPSA525.87 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds34
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001964.03
LogP ≤ 516.04
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxyphenyl]sulfinylbenzoic acid;4-[3-carboxy-4-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]phenyl]sulfinyl-2-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]benzoic acid;4-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxybenzoyl]benzoic acid;4-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid;4-[2-(3-carboxy-4-phenylmethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylmethoxycarbonylbenzoic acid
CID 160791972
4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid
CID 58500782
4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid
CID 58500816
2-phenylmethoxycarbonylterephthalic acid
CID 69248635
(4-tert-butylphenyl)methyl 4-methylbenzoate
CID 926039
(4-tert-butylphenyl)methyl 3,5-dihydroxybenzoate
CID 137442324
(4-tert-butylphenyl)methyl 4-carbamoylbenzoate
CID 30799344
4-[3-carboxy-4-[(4-ethyl-3-methylphenyl)methoxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid
CID 58500785
[4-(trifluoromethyl)phenyl]methyl 4-tert-butylbenzoate
CID 2743784
(4-methoxycarbonylphenyl)methyl 2,4,5-trimethoxybenzoate
CID 2488136
2-[(4-ethenylphenyl)methoxycarbonyl]terephthalic acid
CID 54141811
(4-methoxycarbonylphenyl)methyl 3-hydroxynaphthalene-2-carboxylate
CID 895058

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxyphenyl]sulfinylbenzoic acid;4-[3-carboxy-4-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]phenyl]sulfinyl-2-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]benzoic acid;4-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid?
The IUPAC name of 2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxyphenyl]sulfinylbenzoic acid;4-[3-carboxy-4-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]phenyl]sulfinyl-2-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]benzoic acid;4-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid (CID 162029326) is 2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxyphenyl]sulfinylbenzoic acid;4-[3-carboxy-4-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]phenyl]sulfinyl-2-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]benzoic acid;4-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxyphenyl]sulfinylbenzoic acid;4-[3-carboxy-4-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]phenyl]sulfinyl-2-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]benzoic acid;4-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid?
The canonical SMILES for 2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxyphenyl]sulfinylbenzoic acid;4-[3-carboxy-4-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]phenyl]sulfinyl-2-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]benzoic acid;4-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid is CC(C)(C)c1ccc(COC(=O)c2ccc(S(=O)c3ccc(C(=O)O)c(C(=O)OCc4ccc(C(C)(C)C)cc4)c3)cc2C(=O)O)cc1.COC(=O)c1ccc(COC(=O)c2ccc(S(=O)c3ccc(C(=O)O)c(C(=O)OCc4ccc(C(=O)OC)cc4)c3)cc2C(=O)O)cc1.O=C(O)c1cc(S(=O)c2ccc(C(=O)O)c(C(=O)OCc3ccc(CO)cc3)c2)ccc1C(=O)OCc1ccc(CO)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxyphenyl]sulfinylbenzoic acid;4-[3-carboxy-4-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]phenyl]sulfinyl-2-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]benzoic acid;4-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid?
The InChIKey is YVUROTLUCSFLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38O9S.C34H26O13S.C32H26O11S/c1-37(2,3)25-11-7-23(8-12-25)21-46-35(43)30-18-16-27(19-31(30)34(41)42)48(45)28-15-17-29(33(39)40)32(20-28)36(44)47-22-24-9-13-26(14-10-24)38(4,5)6;1-44-31(39)21-7-3-19(4-8-21)17-46-33(41)26-14-12-23(15-27(26)30(37)38)48(43)24-11-13-25(29(35)36)28(16-24)34(42)47-18-20-5-9-22(10-6-20)32(40)45-2;33-15-19-1-5-21(6-2-19)17-42-31(39)26-12-10-23(13-27(26)30(37)38)44(41)24-9-11-25(29(35)36)28(14-24)32(40)43-18-22-7-3-20(16-34)4-8-22/h7-20H,21-22H2,1-6H3,(H,39,40)(H,41,42);3-16H,17-18H2,1-2H3,(H,35,36)(H,37,38);1-14,33-34H,15-18H2,(H,35,36)(H,37,38).
What are the key properties of 2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxyphenyl]sulfinylbenzoic acid;4-[3-carboxy-4-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]phenyl]sulfinyl-2-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]benzoic acid;4-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid?
2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxyphenyl]sulfinylbenzoic acid;4-[3-carboxy-4-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]phenyl]sulfinyl-2-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]benzoic acid;4-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid has a molecular weight of 1964.03 g/mol, XLogP of 16.04, 34 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methoxycarbonyl]-4-[4-[(4-tert-butylphenyl)methoxycarbonyl]-3-carboxyphenyl]sulfinylbenzoic acid;4-[3-carboxy-4-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]phenyl]sulfinyl-2-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]benzoic acid;4-[3-carboxy-4-[(4-methoxycarbonylphenyl)methoxycarbonyl]phenyl]sulfinyl-2-[(4-methoxycarbonylphenyl)methoxycarbonyl]benzoic acid is sourced from PubChem (CID 162029326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).