2-methyl-4-[[4-[(3-methyl-3-sulfobutyl)sulfinylmethyl]phenyl]methylsulfinyl]butane-2-sulfonic acid

C18H30O8S4 — CID 10278776

IUPAC2-methyl-4-[[4-[(3-methyl-3-sulfobutyl)sulfinylmethyl]phenyl]methylsulfinyl]butane-2-sulfonic acid
SMILESCC(C)(CCS(=O)Cc1ccc(CS(=O)CCC(C)(C)S(=O)(=O)O)cc1)S(=O)(=O)O
InChIInChI=1S/C18H30O8S4/c1-17(2,29(21,22)23)9-11-27(19)13-15-5-7-16(8-6-15)14-28(20)12-10-18(3,4)30(24,25)26/h5-8H,9-14H2,1-4H3,(H,21,22,23)(H,24,25,26)
InChIKeyWQEJCJLYFKKUBG-UHFFFAOYSA-N
MW502.70 g/mol
LogP2.30
Rot. Bonds12

About 2-methyl-4-[[4-[(3-methyl-3-sulfobutyl)sulfinylmethyl]phenyl]methylsulfinyl]butane-2-sulfonic acid

2-methyl-4-[[4-[(3-methyl-3-sulfobutyl)sulfinylmethyl]phenyl]methylsulfinyl]butane-2-sulfonic acid (PubChem CID 10278776) has the molecular formula C18H30O8S4 and a molecular weight of 502.70 g/mol. Its IUPAC name is 2-methyl-4-[[4-[(3-methyl-3-sulfobutyl)sulfinylmethyl]phenyl]methylsulfinyl]butane-2-sulfonic acid.

Molecular Properties

Compound Name2-methyl-4-[[4-[(3-methyl-3-sulfobutyl)sulfinylmethyl]phenyl]methylsulfinyl]butane-2-sulfonic acid
PubChem CID10278776
Molecular FormulaC18H30O8S4
Molecular Weight502.70 g/mol
Exact Mass502.08
IUPAC Name2-methyl-4-[[4-[(3-methyl-3-sulfobutyl)sulfinylmethyl]phenyl]methylsulfinyl]butane-2-sulfonic acid
SMILESCC(C)(CCS(=O)Cc1ccc(CS(=O)CCC(C)(C)S(=O)(=O)O)cc1)S(=O)(=O)O
InChIInChI=1S/C18H30O8S4/c1-17(2,29(21,22)23)9-11-27(19)13-15-5-7-16(8-6-15)14-28(20)12-10-18(3,4)30(24,25)26/h5-8H,9-14H2,1-4H3,(H,21,22,23)(H,24,25,26)
InChIKeyWQEJCJLYFKKUBG-UHFFFAOYSA-N
XLogP2.30
TPSA142.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.70
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-[(4-methylphenyl)methylsulfinyl]butane-2-sulfonic acid
CID 141053050
2-methyl-6-[5-methyl-5-(trihydroxy-λ4-sulfanyl)hexyl]sulfinylhexane-2-sulfonic acid
CID 59037084
1,4-bis[[(R)-tert-butylsulfinyl]methyl]benzene
CID 139198160
1-[[(S)-tert-butylsulfinyl]methyl]-4-[[(R)-tert-butylsulfinyl]methyl]benzene
CID 139198161
2-[(4-bromophenyl)methylsulfinyl]ethanol
CID 123105993
1-tert-butyl-4-[[(S)-(4-chlorophenyl)methylsulfinyl]methyl]benzene
CID 52513153
2-methyl-4-[(3-methyl-3-sulfobutyl)disulfanyl]butane-2-sulfonic acid
CID 87519711
[4-(2-methylsulfonylethylsulfinylmethyl)-2-pyridinyl]methanamine
CID 81328495
1,3-bis(propylsulfinylmethyl)benzene
CID 139841346
2-methylsulfinylethylsulfinylmethylbenzene
CID 139841382
3-[(4-methoxyphenyl)methylsulfinyl]propanoic acid
CID 60982858
2-amino-N-(2-benzylsulfinylethyl)-2-methylpropanamide
CID 119321854

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[4-[(3-methyl-3-sulfobutyl)sulfinylmethyl]phenyl]methylsulfinyl]butane-2-sulfonic acid?
The IUPAC name of 2-methyl-4-[[4-[(3-methyl-3-sulfobutyl)sulfinylmethyl]phenyl]methylsulfinyl]butane-2-sulfonic acid (CID 10278776) is 2-methyl-4-[[4-[(3-methyl-3-sulfobutyl)sulfinylmethyl]phenyl]methylsulfinyl]butane-2-sulfonic acid.
What is the SMILES notation for 2-methyl-4-[[4-[(3-methyl-3-sulfobutyl)sulfinylmethyl]phenyl]methylsulfinyl]butane-2-sulfonic acid?
The canonical SMILES for 2-methyl-4-[[4-[(3-methyl-3-sulfobutyl)sulfinylmethyl]phenyl]methylsulfinyl]butane-2-sulfonic acid is CC(C)(CCS(=O)Cc1ccc(CS(=O)CCC(C)(C)S(=O)(=O)O)cc1)S(=O)(=O)O.
What is the InChIKey of 2-methyl-4-[[4-[(3-methyl-3-sulfobutyl)sulfinylmethyl]phenyl]methylsulfinyl]butane-2-sulfonic acid?
The InChIKey is WQEJCJLYFKKUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O8S4/c1-17(2,29(21,22)23)9-11-27(19)13-15-5-7-16(8-6-15)14-28(20)12-10-18(3,4)30(24,25)26/h5-8H,9-14H2,1-4H3,(H,21,22,23)(H,24,25,26).
What are the key properties of 2-methyl-4-[[4-[(3-methyl-3-sulfobutyl)sulfinylmethyl]phenyl]methylsulfinyl]butane-2-sulfonic acid?
2-methyl-4-[[4-[(3-methyl-3-sulfobutyl)sulfinylmethyl]phenyl]methylsulfinyl]butane-2-sulfonic acid has a molecular weight of 502.70 g/mol, XLogP of 2.30, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[4-[(3-methyl-3-sulfobutyl)sulfinylmethyl]phenyl]methylsulfinyl]butane-2-sulfonic acid is sourced from PubChem (CID 10278776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).