2-(4-methylcyclohex-2-en-1-yl)sulfonylacetic acid

C9H14O4S — CID 71189950

IUPAC2-(4-methylcyclohex-2-en-1-yl)sulfonylacetic acid
SMILESCC1C=CC(S(=O)(=O)CC(=O)O)CC1
InChIInChI=1S/C9H14O4S/c1-7-2-4-8(5-3-7)14(12,13)6-9(10)11/h2,4,7-8H,3,5-6H2,1H3,(H,10,11)
InChIKeyMBZMUMPIUXKCAW-UHFFFAOYSA-N
MW218.27 g/mol
LogP0.84
Rot. Bonds3

About 2-(4-methylcyclohex-2-en-1-yl)sulfonylacetic acid

2-(4-methylcyclohex-2-en-1-yl)sulfonylacetic acid (PubChem CID 71189950) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is 2-(4-methylcyclohex-2-en-1-yl)sulfonylacetic acid.

Molecular Properties

Compound Name2-(4-methylcyclohex-2-en-1-yl)sulfonylacetic acid
PubChem CID71189950
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Name2-(4-methylcyclohex-2-en-1-yl)sulfonylacetic acid
SMILESCC1C=CC(S(=O)(=O)CC(=O)O)CC1
InChIInChI=1S/C9H14O4S/c1-7-2-4-8(5-3-7)14(12,13)6-9(10)11/h2,4,7-8H,3,5-6H2,1H3,(H,10,11)
InChIKeyMBZMUMPIUXKCAW-UHFFFAOYSA-N
XLogP0.84
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(Cyclohexen-1-ylsulfonyl)propanoic acid
CID 56994352
2-(Cyclohexen-1-ylsulfonyl)propanoic acid
CID 57312459
2-(Cyclohexa-2,4-dien-1-ylmethylsulfonyl)acetic acid
CID 68062688
2-[4-(Cyclohex-2-en-1-ylmethyl)cyclohex-2-en-1-yl]sulfonylacetic acid
CID 71189948
2-(1,4,4a,8a-Tetrahydronaphthalen-1-ylsulfonyl)acetic acid
CID 71189949
2-Cyclohex-2-en-1-ylsulfonylacetic acid
CID 71189951
2-[Dihydroxy-(4-methylcyclohex-2-en-1-yl)-lambda4-sulfanyl]acetic acid
CID 90777755
(Z)-3-(1,1-dioxothian-3-yl)prop-2-enoic acid
CID 117266153
(Z)-4-(1,1-dioxothian-3-yl)but-2-enoic acid
CID 117266218
(Z)-4-(1,1-dioxothian-4-yl)but-3-enoic acid
CID 117267376
(Z)-5-(1,1-dioxothian-4-yl)pent-3-enoic acid
CID 117267485
(Z)-4-(1,1-dioxothian-3-yl)but-3-enoic acid
CID 117267534

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylcyclohex-2-en-1-yl)sulfonylacetic acid?
The IUPAC name of 2-(4-methylcyclohex-2-en-1-yl)sulfonylacetic acid (CID 71189950) is 2-(4-methylcyclohex-2-en-1-yl)sulfonylacetic acid.
What is the SMILES notation for 2-(4-methylcyclohex-2-en-1-yl)sulfonylacetic acid?
The canonical SMILES for 2-(4-methylcyclohex-2-en-1-yl)sulfonylacetic acid is CC1C=CC(S(=O)(=O)CC(=O)O)CC1.
What is the InChIKey of 2-(4-methylcyclohex-2-en-1-yl)sulfonylacetic acid?
The InChIKey is MBZMUMPIUXKCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4S/c1-7-2-4-8(5-3-7)14(12,13)6-9(10)11/h2,4,7-8H,3,5-6H2,1H3,(H,10,11).
What are the key properties of 2-(4-methylcyclohex-2-en-1-yl)sulfonylacetic acid?
2-(4-methylcyclohex-2-en-1-yl)sulfonylacetic acid has a molecular weight of 218.27 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylcyclohex-2-en-1-yl)sulfonylacetic acid is sourced from PubChem (CID 71189950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).