2-(1-chloro-4-methoxycarbonylcyclohexa-2,4-dien-1-yl)sulfonylacetic acid

C10H11ClO6S — CID 150826906

IUPAC2-(1-chloro-4-methoxycarbonylcyclohexa-2,4-dien-1-yl)sulfonylacetic acid
SMILESCOC(=O)C1=CCC(Cl)(S(=O)(=O)CC(=O)O)C=C1
InChIInChI=1S/C10H11ClO6S/c1-17-9(14)7-2-4-10(11,5-3-7)18(15,16)6-8(12)13/h2-4H,5-6H2,1H3,(H,12,13)
InChIKeyKLCPHOVJGFLQFS-UHFFFAOYSA-N
MW294.71 g/mol
LogP0.48
Rot. Bonds4

About 2-(1-chloro-4-methoxycarbonylcyclohexa-2,4-dien-1-yl)sulfonylacetic acid

2-(1-chloro-4-methoxycarbonylcyclohexa-2,4-dien-1-yl)sulfonylacetic acid (PubChem CID 150826906) has the molecular formula C10H11ClO6S and a molecular weight of 294.71 g/mol. Its IUPAC name is 2-(1-chloro-4-methoxycarbonylcyclohexa-2,4-dien-1-yl)sulfonylacetic acid.

Molecular Properties

Compound Name2-(1-chloro-4-methoxycarbonylcyclohexa-2,4-dien-1-yl)sulfonylacetic acid
PubChem CID150826906
Molecular FormulaC10H11ClO6S
Molecular Weight294.71 g/mol
Exact Mass294.00
IUPAC Name2-(1-chloro-4-methoxycarbonylcyclohexa-2,4-dien-1-yl)sulfonylacetic acid
SMILESCOC(=O)C1=CCC(Cl)(S(=O)(=O)CC(=O)O)C=C1
InChIInChI=1S/C10H11ClO6S/c1-17-9(14)7-2-4-10(11,5-3-7)18(15,16)6-8(12)13/h2-4H,5-6H2,1H3,(H,12,13)
InChIKeyKLCPHOVJGFLQFS-UHFFFAOYSA-N
XLogP0.48
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.71
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(dimethylamino)-4-ethylcyclohexa-1,5-diene-1-carboxylate
CID 175058863
methyl (4S)-4-methylsulfanyl-4-sulfanylcyclohexa-1,5-diene-1-carboxylate
CID 124640141
methyl 3-(4,4-dichlorocyclohexa-1,5-dien-1-yl)-3-oxopropanoate
CID 151701976
methyl 5-chloro-4-hydroperoxy-4-methoxycyclohexa-1,5-diene-1-carboxylate
CID 172691204
1-(4-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-2-hydroxy-2-phenylethanone
CID 154137421
methyl 5-amino-4-methyl-4-(methylamino)cyclohexa-1,5-diene-1-carboxylate
CID 170948209
methyl 5-methylcyclohepta-1,4,6-triene-1-carboxylate
CID 143390279
methyl 2H-pyran-4-carboxylate;hydrochloride
CID 172806562
methyl 4-acetyloxy-4-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]cyclohexa-1,5-diene-1-carboxylate
CID 139836724
4-methoxy-4-phenylcyclohexa-1,5-diene-1-carboxylic acid
CID 152749301
4-bromooxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid
CID 150621406
methyl 2-bromo-5-chlorocyclohexa-1,5-diene-1-carboxylate
CID 153339864

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloro-4-methoxycarbonylcyclohexa-2,4-dien-1-yl)sulfonylacetic acid?
The IUPAC name of 2-(1-chloro-4-methoxycarbonylcyclohexa-2,4-dien-1-yl)sulfonylacetic acid (CID 150826906) is 2-(1-chloro-4-methoxycarbonylcyclohexa-2,4-dien-1-yl)sulfonylacetic acid.
What is the SMILES notation for 2-(1-chloro-4-methoxycarbonylcyclohexa-2,4-dien-1-yl)sulfonylacetic acid?
The canonical SMILES for 2-(1-chloro-4-methoxycarbonylcyclohexa-2,4-dien-1-yl)sulfonylacetic acid is COC(=O)C1=CCC(Cl)(S(=O)(=O)CC(=O)O)C=C1.
What is the InChIKey of 2-(1-chloro-4-methoxycarbonylcyclohexa-2,4-dien-1-yl)sulfonylacetic acid?
The InChIKey is KLCPHOVJGFLQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO6S/c1-17-9(14)7-2-4-10(11,5-3-7)18(15,16)6-8(12)13/h2-4H,5-6H2,1H3,(H,12,13).
What are the key properties of 2-(1-chloro-4-methoxycarbonylcyclohexa-2,4-dien-1-yl)sulfonylacetic acid?
2-(1-chloro-4-methoxycarbonylcyclohexa-2,4-dien-1-yl)sulfonylacetic acid has a molecular weight of 294.71 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloro-4-methoxycarbonylcyclohexa-2,4-dien-1-yl)sulfonylacetic acid is sourced from PubChem (CID 150826906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).