2-[(3S)-3-hydroxy-4-(5-methyl-2-sulfophenyl)butyl]-4-methylbenzenesulfonic acid

C18H22O7S2 — CID 118646437

IUPAC2-[(3S)-3-hydroxy-4-(5-methyl-2-sulfophenyl)butyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CC[C@H](O)Cc2cc(C)ccc2S(=O)(=O)O)c1
InChIInChI=1S/C18H22O7S2/c1-12-3-7-17(26(20,21)22)14(9-12)5-6-16(19)11-15-10-13(2)4-8-18(15)27(23,24)25/h3-4,7-10,16,19H,5-6,11H2,1-2H3,(H,20,21,22)(H,23,24,25)/t16-/m0/s1
InChIKeyFJVPJEKQSAIIBX-INIZCTEOSA-N
MW414.50 g/mol
LogP2.33
Rot. Bonds7

About 2-[(3S)-3-hydroxy-4-(5-methyl-2-sulfophenyl)butyl]-4-methylbenzenesulfonic acid

2-[(3S)-3-hydroxy-4-(5-methyl-2-sulfophenyl)butyl]-4-methylbenzenesulfonic acid (PubChem CID 118646437) has the molecular formula C18H22O7S2 and a molecular weight of 414.50 g/mol. Its IUPAC name is 2-[(3S)-3-hydroxy-4-(5-methyl-2-sulfophenyl)butyl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[(3S)-3-hydroxy-4-(5-methyl-2-sulfophenyl)butyl]-4-methylbenzenesulfonic acid
PubChem CID118646437
Molecular FormulaC18H22O7S2
Molecular Weight414.50 g/mol
Exact Mass414.08
IUPAC Name2-[(3S)-3-hydroxy-4-(5-methyl-2-sulfophenyl)butyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CC[C@H](O)Cc2cc(C)ccc2S(=O)(=O)O)c1
InChIInChI=1S/C18H22O7S2/c1-12-3-7-17(26(20,21)22)14(9-12)5-6-16(19)11-15-10-13(2)4-8-18(15)27(23,24)25/h3-4,7-10,16,19H,5-6,11H2,1-2H3,(H,20,21,22)(H,23,24,25)/t16-/m0/s1
InChIKeyFJVPJEKQSAIIBX-INIZCTEOSA-N
XLogP2.33
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(3S)-3-hydroxy-4-(5-methyl-2-sulfophenyl)butyl]-4-methylbenzenesulfonic 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

4-methyl-2-(5-methylheptyl)benzenesulfonic acid
CID 20534379
2-(2-hexyldecyl)-4-methylbenzenesulfonic acid
CID 86648274
4-methyl-2-(2-phenylethyl)benzenesulfonic acid
CID 19769457
4-methyl-2-octadecylbenzenesulfonic acid
CID 54163879
2-(fluoromethyl)-4-methylbenzenesulfonic acid
CID 87154688
4-methyl-2-[1,1,2,2-tetradeuterio-2-(5-methyl-2-sulfophenyl)ethyl]benzenesulfonic acid
CID 175863440
2-(2-formamidoethyl)-4-methylbenzenesulfonic acid
CID 88823138
2-(2-fluoro-3-methoxypropyl)-4-methylbenzenesulfonic acid
CID 88596368
2-(2-fluorodecyl)-4-methylbenzenesulfonic acid
CID 88618423
4-methyl-2-[2-(5-methyl-2-sulfophenyl)hexyl]benzenesulfonic acid
CID 87104510
4-methyl-2-(2-oxopropyl)benzenesulfonic acid
CID 19030411
4-methyl-2-[3-[3-[3-(5-methyl-2-sulfophenyl)propyl]phenyl]propyl]benzenesulfonic acid
CID 129185635

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-hydroxy-4-(5-methyl-2-sulfophenyl)butyl]-4-methylbenzenesulfonic acid?
The IUPAC name of 2-[(3S)-3-hydroxy-4-(5-methyl-2-sulfophenyl)butyl]-4-methylbenzenesulfonic acid (CID 118646437) is 2-[(3S)-3-hydroxy-4-(5-methyl-2-sulfophenyl)butyl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[(3S)-3-hydroxy-4-(5-methyl-2-sulfophenyl)butyl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[(3S)-3-hydroxy-4-(5-methyl-2-sulfophenyl)butyl]-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(CC[C@H](O)Cc2cc(C)ccc2S(=O)(=O)O)c1.
What is the InChIKey of 2-[(3S)-3-hydroxy-4-(5-methyl-2-sulfophenyl)butyl]-4-methylbenzenesulfonic acid?
The InChIKey is FJVPJEKQSAIIBX-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22O7S2/c1-12-3-7-17(26(20,21)22)14(9-12)5-6-16(19)11-15-10-13(2)4-8-18(15)27(23,24)25/h3-4,7-10,16,19H,5-6,11H2,1-2H3,(H,20,21,22)(H,23,24,25)/t16-/m0/s1.
What are the key properties of 2-[(3S)-3-hydroxy-4-(5-methyl-2-sulfophenyl)butyl]-4-methylbenzenesulfonic acid?
2-[(3S)-3-hydroxy-4-(5-methyl-2-sulfophenyl)butyl]-4-methylbenzenesulfonic acid has a molecular weight of 414.50 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-hydroxy-4-(5-methyl-2-sulfophenyl)butyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 118646437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).