2-hydroxy-3,5-bis[(4-hydroxy-2-methyl-5-sulfophenyl)methyl]-4-methylbenzenesulfonic acid;3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol

C36H30Cl6O14S3 — CID 174806180

IUPAC2-hydroxy-3,5-bis[(4-hydroxy-2-methyl-5-sulfophenyl)methyl]-4-methylbenzenesulfonic acid;3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol
SMILESCc1cc(O)c(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)O)c(O)c(Cc2cc(S(=O)(=O)O)c(O)cc2C)c1C.Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl
InChIInChI=1S/C23H24O12S3.C13H6Cl6O2/c1-11-4-18(24)20(36(27,28)29)8-14(11)6-16-10-22(38(33,34)35)23(26)17(13(16)3)7-15-9-21(37(30,31)32)19(25)5-12(15)2;14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h4-5,8-10,24-26H,6-7H2,1-3H3,(H,27,28,29)(H,30,31,32)(H,33,34,35);2-3,20-21H,1H2
InChIKeyNXDDPBLHIFXXTC-UHFFFAOYSA-N
MW995.54 g/mol
LogP9.26
Rot. Bonds9

About 2-hydroxy-3,5-bis[(4-hydroxy-2-methyl-5-sulfophenyl)methyl]-4-methylbenzenesulfonic acid;3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol

2-hydroxy-3,5-bis[(4-hydroxy-2-methyl-5-sulfophenyl)methyl]-4-methylbenzenesulfonic acid;3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol (PubChem CID 174806180) has the molecular formula C36H30Cl6O14S3 and a molecular weight of 995.54 g/mol. Its IUPAC name is 2-hydroxy-3,5-bis[(4-hydroxy-2-methyl-5-sulfophenyl)methyl]-4-methylbenzenesulfonic acid;3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol.

Molecular Properties

Compound Name2-hydroxy-3,5-bis[(4-hydroxy-2-methyl-5-sulfophenyl)methyl]-4-methylbenzenesulfonic acid;3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol
PubChem CID174806180
Molecular FormulaC36H30Cl6O14S3
Molecular Weight995.54 g/mol
Exact Mass991.89
IUPAC Name2-hydroxy-3,5-bis[(4-hydroxy-2-methyl-5-sulfophenyl)methyl]-4-methylbenzenesulfonic acid;3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol
SMILESCc1cc(O)c(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)O)c(O)c(Cc2cc(S(=O)(=O)O)c(O)cc2C)c1C.Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl
InChIInChI=1S/C23H24O12S3.C13H6Cl6O2/c1-11-4-18(24)20(36(27,28)29)8-14(11)6-16-10-22(38(33,34)35)23(26)17(13(16)3)7-15-9-21(37(30,31)32)19(25)5-12(15)2;14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h4-5,8-10,24-26H,6-7H2,1-3H3,(H,27,28,29)(H,30,31,32)(H,33,34,35);2-3,20-21H,1H2
InChIKeyNXDDPBLHIFXXTC-UHFFFAOYSA-N
XLogP9.26
TPSA264.26 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500995.54
LogP ≤ 59.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,5-dihydroxy-4-methylbenzenesulfonic acid
CID 18724887
azane;4-hydroxy-6-methylbenzene-1,3-disulfonic acid
CID 146681212
3,5-Dichloro-2-hydroxybenzenesulfonic acid disodium salt
CID 87271498
3,5-dichloro-2-hydroxy-6-methylbenzenesulfonic acid
CID 146601676
4-hydroxy-5-[[3-hydroxy-4-[[3-hydroxy-4-[[3-hydroxy-4-[(3-hydroxy-2-methyl-6-sulfophenyl)methyl]-2-methyl-6-sulfophenyl]methyl]-2-methyl-6-sulfophenyl]methyl]-2-methyl-6-sulfophenyl]methyl]-2,3-dimethylbenzenesulfonic acid
CID 118944127
2,4,5-trichloro-3-(2-chloroethyl)benzenesulfonic acid
CID 88792486
4-[[2-hydroxy-3-[[4-hydroxy-3-[(6-hydroxy-2,3,4-trimethylphenyl)methyl]-2,5-dimethylphenyl]methyl]-5-methylphenyl]methyl]-2-[(6-hydroxy-2,3,4-trimethylphenyl)methyl]-3,6-dimethylphenol
CID 18336098
4-[(4,5-dihydroxy-2-methylphenyl)methyl]-5-methylbenzene-1,2-diol
CID 22925792
3-bromo-2,5-dichloro-4-hydroxybenzenesulfonic acid
CID 141308548
2-[(2-hydroxy-5-methylphenyl)methyl]-4-[[3-[(2-hydroxy-5-methylphenyl)methyl]-2,5-dimethylphenyl]methyl]-3,6-dimethylphenol
CID 143901407
CID 173398336
CID 173398336
3,5-dichloro-2-[(2,4-dichloro-6-sulfophenyl)methyl]benzenesulfonic acid
CID 123208579

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3,5-bis[(4-hydroxy-2-methyl-5-sulfophenyl)methyl]-4-methylbenzenesulfonic acid;3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol?
The IUPAC name of 2-hydroxy-3,5-bis[(4-hydroxy-2-methyl-5-sulfophenyl)methyl]-4-methylbenzenesulfonic acid;3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol (CID 174806180) is 2-hydroxy-3,5-bis[(4-hydroxy-2-methyl-5-sulfophenyl)methyl]-4-methylbenzenesulfonic acid;3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol.
What is the SMILES notation for 2-hydroxy-3,5-bis[(4-hydroxy-2-methyl-5-sulfophenyl)methyl]-4-methylbenzenesulfonic acid;3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol?
The canonical SMILES for 2-hydroxy-3,5-bis[(4-hydroxy-2-methyl-5-sulfophenyl)methyl]-4-methylbenzenesulfonic acid;3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol is Cc1cc(O)c(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)O)c(O)c(Cc2cc(S(=O)(=O)O)c(O)cc2C)c1C.Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl.
What is the InChIKey of 2-hydroxy-3,5-bis[(4-hydroxy-2-methyl-5-sulfophenyl)methyl]-4-methylbenzenesulfonic acid;3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol?
The InChIKey is NXDDPBLHIFXXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O12S3.C13H6Cl6O2/c1-11-4-18(24)20(36(27,28)29)8-14(11)6-16-10-22(38(33,34)35)23(26)17(13(16)3)7-15-9-21(37(30,31)32)19(25)5-12(15)2;14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h4-5,8-10,24-26H,6-7H2,1-3H3,(H,27,28,29)(H,30,31,32)(H,33,34,35);2-3,20-21H,1H2.
What are the key properties of 2-hydroxy-3,5-bis[(4-hydroxy-2-methyl-5-sulfophenyl)methyl]-4-methylbenzenesulfonic acid;3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol?
2-hydroxy-3,5-bis[(4-hydroxy-2-methyl-5-sulfophenyl)methyl]-4-methylbenzenesulfonic acid;3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol has a molecular weight of 995.54 g/mol, XLogP of 9.26, 9 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3,5-bis[(4-hydroxy-2-methyl-5-sulfophenyl)methyl]-4-methylbenzenesulfonic acid;3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol is sourced from PubChem (CID 174806180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).