4-chlorosulfonyl-1-(cyclohexylmethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C16H21ClO6S — CID 150377784

IUPAC4-chlorosulfonyl-1-(cyclohexylmethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1=CC(CC2CCCCC2)(C(=O)O)CC(C(=O)O)=C1S(=O)(=O)Cl
InChIInChI=1S/C16H21ClO6S/c1-10-7-16(15(20)21,8-11-5-3-2-4-6-11)9-12(14(18)19)13(10)24(17,22)23/h7,11H,2-6,8-9H2,1H3,(H,18,19)(H,20,21)
InChIKeyGZBLPCUNOLUOML-UHFFFAOYSA-N
MW376.86 g/mol
LogP3.29
Rot. Bonds5

About 4-chlorosulfonyl-1-(cyclohexylmethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

4-chlorosulfonyl-1-(cyclohexylmethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 150377784) has the molecular formula C16H21ClO6S and a molecular weight of 376.86 g/mol. Its IUPAC name is 4-chlorosulfonyl-1-(cyclohexylmethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-chlorosulfonyl-1-(cyclohexylmethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID150377784
Molecular FormulaC16H21ClO6S
Molecular Weight376.86 g/mol
Exact Mass376.07
IUPAC Name4-chlorosulfonyl-1-(cyclohexylmethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1=CC(CC2CCCCC2)(C(=O)O)CC(C(=O)O)=C1S(=O)(=O)Cl
InChIInChI=1S/C16H21ClO6S/c1-10-7-16(15(20)21,8-11-5-3-2-4-6-11)9-12(14(18)19)13(10)24(17,22)23/h7,11H,2-6,8-9H2,1H3,(H,18,19)(H,20,21)
InChIKeyGZBLPCUNOLUOML-UHFFFAOYSA-N
XLogP3.29
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.86
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chlorosulfonyl-1-(cyclohexylmethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 4-chlorosulfonyl-1-(cyclohexylmethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 150377784) is 4-chlorosulfonyl-1-(cyclohexylmethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-chlorosulfonyl-1-(cyclohexylmethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 4-chlorosulfonyl-1-(cyclohexylmethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1=CC(CC2CCCCC2)(C(=O)O)CC(C(=O)O)=C1S(=O)(=O)Cl.
What is the InChIKey of 4-chlorosulfonyl-1-(cyclohexylmethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is GZBLPCUNOLUOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO6S/c1-10-7-16(15(20)21,8-11-5-3-2-4-6-11)9-12(14(18)19)13(10)24(17,22)23/h7,11H,2-6,8-9H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-chlorosulfonyl-1-(cyclohexylmethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
4-chlorosulfonyl-1-(cyclohexylmethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 376.86 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorosulfonyl-1-(cyclohexylmethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 150377784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).