4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylbenzenesulfonic acid;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methanesulfonic acid;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methanesulfonic acid

C56H70O13S3 — CID 159083002

IUPAC4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylbenzenesulfonic acid;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methanesulfonic acid;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methanesulfonic acid
SMILESCc1cc(CS(=O)(=O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1.Cc1cc(OCS(=O)(=O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1.Cc1cc(S(=O)(=O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C19H24O5S.C19H24O4S.C18H22O4S/c1-12(2)17-9-15(5-6-19(17)20)10-18-13(3)7-16(8-14(18)4)24-11-25(21,22)23;1-12(2)17-9-15(5-6-19(17)20)10-18-13(3)7-16(8-14(18)4)11-24(21,22)23;1-11(2)16-9-14(5-6-18(16)19)10-17-12(3)7-15(8-13(17)4)23(20,21)22/h5-9,12,20H,10-11H2,1-4H3,(H,21,22,23);5-9,12,20H,10-11H2,1-4H3,(H,21,22,23);5-9,11,19H,10H2,1-4H3,(H,20,21,22)
InChIKeyKBCAISWSYOYJJY-UHFFFAOYSA-N
MW1047.36 g/mol
LogP12.03
Rot. Bonds15

About 4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylbenzenesulfonic acid;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methanesulfonic acid;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methanesulfonic acid

4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylbenzenesulfonic acid;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methanesulfonic acid;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methanesulfonic acid (PubChem CID 159083002) has the molecular formula C56H70O13S3 and a molecular weight of 1047.36 g/mol. Its IUPAC name is 4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylbenzenesulfonic acid;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methanesulfonic acid;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methanesulfonic acid.

Molecular Properties

Compound Name4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylbenzenesulfonic acid;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methanesulfonic acid;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methanesulfonic acid
PubChem CID159083002
Molecular FormulaC56H70O13S3
Molecular Weight1047.36 g/mol
Exact Mass1046.40
IUPAC Name4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylbenzenesulfonic acid;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methanesulfonic acid;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methanesulfonic acid
SMILESCc1cc(CS(=O)(=O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1.Cc1cc(OCS(=O)(=O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1.Cc1cc(S(=O)(=O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C19H24O5S.C19H24O4S.C18H22O4S/c1-12(2)17-9-15(5-6-19(17)20)10-18-13(3)7-16(8-14(18)4)24-11-25(21,22)23;1-12(2)17-9-15(5-6-19(17)20)10-18-13(3)7-16(8-14(18)4)11-24(21,22)23;1-11(2)16-9-14(5-6-18(16)19)10-17-12(3)7-15(8-13(17)4)23(20,21)22/h5-9,12,20H,10-11H2,1-4H3,(H,21,22,23);5-9,12,20H,10-11H2,1-4H3,(H,21,22,23);5-9,11,19H,10H2,1-4H3,(H,20,21,22)
InChIKeyKBCAISWSYOYJJY-UHFFFAOYSA-N
XLogP12.03
TPSA233.03 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.36
LogP ≤ 512.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylbenzenesulfonic acid;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methanesulfonic acid;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methanesulfonic acid with MolForge

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Related Compounds

25,26,27,28-Tetrahydroxy-23-(4-methoxyphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17-trisulfonic acid
CID 73351163
8-methoxypyrene-1,3,6-trisulfonic Acid
CID 2762662
23-(2,3-Dimethoxyphenyl)-25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17-trisulfonic acid
CID 73357196
5-[4-(2-Hexadecyl-2,5,7,8-tetramethyl-chroman-6-yl)oxy-1-(6-sulfo-1-naphthyl)but-1-enyl]naphthalene-2-sulfonic acid
CID 16077465
5-[4-(2-Heptyl-2,5,7,8-tetramethyl-chroman-6-yl)oxy-1-(6-sulfo-1-naphthyl)but-1-enyl]naphthalene-2-sulfonic acid
CID 16077466
3-[1-Methoxy-8-[8-methoxy-7-[3-(4-methylphenyl)sulfonyloxypropyl]naphthalen-1-yl]naphthalen-2-yl]propyl 4-methylbenzenesulfonate
CID 134886059
8-Methoxy-pyrenetrisulfonic acid
CID 21262168
1,1,2,2-Tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-(4-methoxy-2,3,5-triphenylphenyl)-2,3,6-triphenylphenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid
CID 58983602
5-[4-[4-[(3,4-Dimethyl-6-sulfo-4,4a-dihydronaphthalen-1-yl)oxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-7-methylnaphthalene-2-sulfonic acid
CID 126735509
4-[4-[4-[(3,6-Disulfonaphthalen-1-yl)methyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-5-methylnaphthalene-2,7-disulfonic acid
CID 137446498
Dioctyl 4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methyl-6-octoxysulfonylnaphthalen-1-yl)oxyphenyl]phenoxy]naphthalene-2,7-disulfonate
CID 138564362
4-[2,3,5,6-Tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(6-methyl-3-sulfonaphthalen-1-yl)oxyphenyl]phenoxy]naphthalene-2,7-disulfonic acid
CID 146330884

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylbenzenesulfonic acid;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methanesulfonic acid;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methanesulfonic acid?
The IUPAC name of 4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylbenzenesulfonic acid;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methanesulfonic acid;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methanesulfonic acid (CID 159083002) is 4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylbenzenesulfonic acid;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methanesulfonic acid;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methanesulfonic acid.
What is the SMILES notation for 4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylbenzenesulfonic acid;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methanesulfonic acid;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methanesulfonic acid?
The canonical SMILES for 4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylbenzenesulfonic acid;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methanesulfonic acid;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methanesulfonic acid is Cc1cc(CS(=O)(=O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1.Cc1cc(OCS(=O)(=O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1.Cc1cc(S(=O)(=O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1.
What is the InChIKey of 4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylbenzenesulfonic acid;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methanesulfonic acid;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methanesulfonic acid?
The InChIKey is KBCAISWSYOYJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O5S.C19H24O4S.C18H22O4S/c1-12(2)17-9-15(5-6-19(17)20)10-18-13(3)7-16(8-14(18)4)24-11-25(21,22)23;1-12(2)17-9-15(5-6-19(17)20)10-18-13(3)7-16(8-14(18)4)11-24(21,22)23;1-11(2)16-9-14(5-6-18(16)19)10-17-12(3)7-15(8-13(17)4)23(20,21)22/h5-9,12,20H,10-11H2,1-4H3,(H,21,22,23);5-9,12,20H,10-11H2,1-4H3,(H,21,22,23);5-9,11,19H,10H2,1-4H3,(H,20,21,22).
What are the key properties of 4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylbenzenesulfonic acid;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methanesulfonic acid;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methanesulfonic acid?
4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylbenzenesulfonic acid;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methanesulfonic acid;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methanesulfonic acid has a molecular weight of 1047.36 g/mol, XLogP of 12.03, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylbenzenesulfonic acid;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methanesulfonic acid;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methanesulfonic acid is sourced from PubChem (CID 159083002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).