2-[(4S,5S)-2,2-dimethyl-5-(5-methyl-2-sulfophenyl)-1,3-dioxolan-4-yl]-4-methylbenzenesulfonic acid

C19H22O8S2 — CID 175731877

IUPAC2-[(4S,5S)-2,2-dimethyl-5-(5-methyl-2-sulfophenyl)-1,3-dioxolan-4-yl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c([C@@H]2OC(C)(C)O[C@H]2c2cc(C)ccc2S(=O)(=O)O)c1
InChIInChI=1S/C19H22O8S2/c1-11-5-7-15(28(20,21)22)13(9-11)17-18(27-19(3,4)26-17)14-10-12(2)6-8-16(14)29(23,24)25/h5-10,17-18H,1-4H3,(H,20,21,22)(H,23,24,25)/t17-,18-/m0/s1
InChIKeyWNEMFVWRNVBTCH-ROUUACIJSA-N
MW442.51 g/mol
LogP3.36
Rot. Bonds4

About 2-[(4S,5S)-2,2-dimethyl-5-(5-methyl-2-sulfophenyl)-1,3-dioxolan-4-yl]-4-methylbenzenesulfonic acid

2-[(4S,5S)-2,2-dimethyl-5-(5-methyl-2-sulfophenyl)-1,3-dioxolan-4-yl]-4-methylbenzenesulfonic acid (PubChem CID 175731877) has the molecular formula C19H22O8S2 and a molecular weight of 442.51 g/mol. Its IUPAC name is 2-[(4S,5S)-2,2-dimethyl-5-(5-methyl-2-sulfophenyl)-1,3-dioxolan-4-yl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[(4S,5S)-2,2-dimethyl-5-(5-methyl-2-sulfophenyl)-1,3-dioxolan-4-yl]-4-methylbenzenesulfonic acid
PubChem CID175731877
Molecular FormulaC19H22O8S2
Molecular Weight442.51 g/mol
Exact Mass442.08
IUPAC Name2-[(4S,5S)-2,2-dimethyl-5-(5-methyl-2-sulfophenyl)-1,3-dioxolan-4-yl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c([C@@H]2OC(C)(C)O[C@H]2c2cc(C)ccc2S(=O)(=O)O)c1
InChIInChI=1S/C19H22O8S2/c1-11-5-7-15(28(20,21)22)13(9-11)17-18(27-19(3,4)26-17)14-10-12(2)6-8-16(14)29(23,24)25/h5-10,17-18H,1-4H3,(H,20,21,22)(H,23,24,25)/t17-,18-/m0/s1
InChIKeyWNEMFVWRNVBTCH-ROUUACIJSA-N
XLogP3.36
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 53.36
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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Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5S)-2,2-dimethyl-5-(5-methyl-2-sulfophenyl)-1,3-dioxolan-4-yl]-4-methylbenzenesulfonic acid?
The IUPAC name of 2-[(4S,5S)-2,2-dimethyl-5-(5-methyl-2-sulfophenyl)-1,3-dioxolan-4-yl]-4-methylbenzenesulfonic acid (CID 175731877) is 2-[(4S,5S)-2,2-dimethyl-5-(5-methyl-2-sulfophenyl)-1,3-dioxolan-4-yl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[(4S,5S)-2,2-dimethyl-5-(5-methyl-2-sulfophenyl)-1,3-dioxolan-4-yl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[(4S,5S)-2,2-dimethyl-5-(5-methyl-2-sulfophenyl)-1,3-dioxolan-4-yl]-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c([C@@H]2OC(C)(C)O[C@H]2c2cc(C)ccc2S(=O)(=O)O)c1.
What is the InChIKey of 2-[(4S,5S)-2,2-dimethyl-5-(5-methyl-2-sulfophenyl)-1,3-dioxolan-4-yl]-4-methylbenzenesulfonic acid?
The InChIKey is WNEMFVWRNVBTCH-ROUUACIJSA-N. The full InChI is InChI=1S/C19H22O8S2/c1-11-5-7-15(28(20,21)22)13(9-11)17-18(27-19(3,4)26-17)14-10-12(2)6-8-16(14)29(23,24)25/h5-10,17-18H,1-4H3,(H,20,21,22)(H,23,24,25)/t17-,18-/m0/s1.
What are the key properties of 2-[(4S,5S)-2,2-dimethyl-5-(5-methyl-2-sulfophenyl)-1,3-dioxolan-4-yl]-4-methylbenzenesulfonic acid?
2-[(4S,5S)-2,2-dimethyl-5-(5-methyl-2-sulfophenyl)-1,3-dioxolan-4-yl]-4-methylbenzenesulfonic acid has a molecular weight of 442.51 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5S)-2,2-dimethyl-5-(5-methyl-2-sulfophenyl)-1,3-dioxolan-4-yl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 175731877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).